----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:54:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.374850290000000 2.374850290000000 5.543454740000000 b 2.374850290000000 -2.374850290000000 5.543454740000000 c 2.374850290000000 2.374850290000000 -5.543454740000000 Atomic positions (fractional): *1 O 0.71791175396365 0.71791175396365 0.00000000000000 15.999 2 O 0.46791175396365 0.96791175396365 0.50000000000000 15.999 3 O 0.28208824603635 0.28208824603635 0.00000000000000 15.999 4 O 0.03208824603635 0.53208824603635 0.50000000000000 15.999 *5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 *7 Pr 0.25000000000000 0.75000000000000 0.50000000000000 140.908 8 Pr 0.50000000000000 0.50000000000000 0.00000000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.749700580000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.749700580000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.086909479999999 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.21791175396365 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.46791175396365 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.28208824603635 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.03208824603635 15.999 > 4 5 O 0.00000000000000 0.00000000000000 0.71791175396365 15.999 > 1 6 O 0.00000000000000 0.50000000000000 0.96791175396365 15.999 > 2 7 O 0.50000000000000 0.50000000000000 0.78208824603635 15.999 > 3 8 O 0.00000000000000 0.50000000000000 0.53208824603635 15.999 > 4 *9 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 5 10 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 6 11 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 5 12 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 6 *13 Pr 0.50000000000000 0.00000000000000 0.25000000000000 140.908 > 7 14 Pr 0.50000000000000 0.50000000000000 0.00000000000000 140.908 > 8 15 Pr 0.00000000000000 0.50000000000000 0.75000000000000 140.908 > 7 16 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.249101740000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.249101740000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.086909479999999 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.21791175396365 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.21791175396365 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.21791175396365 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.21791175396365 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.21791175396365 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.21791175396365 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.21791175396365 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.21791175396365 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.21791175396365 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.46791175396365 15.999 > 2 11 O 0.50000000000000 0.00000000000000 0.46791175396365 15.999 > 2 12 O 0.83333333333333 0.00000000000000 0.46791175396365 15.999 > 2 13 O 0.16666666666667 0.33333333333333 0.46791175396365 15.999 > 2 14 O 0.50000000000000 0.33333333333333 0.46791175396365 15.999 > 2 15 O 0.83333333333333 0.33333333333333 0.46791175396365 15.999 > 2 16 O 0.16666666666667 0.66666666666667 0.46791175396365 15.999 > 2 17 O 0.50000000000000 0.66666666666667 0.46791175396365 15.999 > 2 18 O 0.83333333333333 0.66666666666667 0.46791175396365 15.999 > 2 19 O 0.00000000000000 0.00000000000000 0.28208824603635 15.999 > 3 20 O 0.33333333333333 0.00000000000000 0.28208824603635 15.999 > 3 21 O 0.66666666666667 0.00000000000000 0.28208824603635 15.999 > 3 22 O 0.00000000000000 0.33333333333333 0.28208824603635 15.999 > 3 23 O 0.33333333333333 0.33333333333333 0.28208824603635 15.999 > 3 24 O 0.66666666666667 0.33333333333333 0.28208824603635 15.999 > 3 25 O 0.00000000000000 0.66666666666667 0.28208824603635 15.999 > 3 26 O 0.33333333333333 0.66666666666667 0.28208824603635 15.999 > 3 27 O 0.66666666666667 0.66666666666667 0.28208824603635 15.999 > 3 28 O 0.16666666666667 0.00000000000000 0.03208824603635 15.999 > 4 29 O 0.50000000000000 0.00000000000000 0.03208824603635 15.999 > 4 30 O 0.83333333333333 0.00000000000000 0.03208824603635 15.999 > 4 31 O 0.16666666666667 0.33333333333333 0.03208824603635 15.999 > 4 32 O 0.50000000000000 0.33333333333333 0.03208824603635 15.999 > 4 33 O 0.83333333333333 0.33333333333333 0.03208824603635 15.999 > 4 34 O 0.16666666666667 0.66666666666667 0.03208824603635 15.999 > 4 35 O 0.50000000000000 0.66666666666667 0.03208824603635 15.999 > 4 36 O 0.83333333333333 0.66666666666667 0.03208824603635 15.999 > 4 37 O 0.00000000000000 0.00000000000000 0.71791175396365 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.71791175396365 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.71791175396365 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.71791175396365 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.71791175396365 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.71791175396365 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.71791175396365 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.71791175396365 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.71791175396365 15.999 > 1 46 O 0.00000000000000 0.16666666666667 0.96791175396365 15.999 > 2 47 O 0.33333333333333 0.16666666666667 0.96791175396365 15.999 > 2 48 O 0.66666666666667 0.16666666666667 0.96791175396365 15.999 > 2 49 O 0.00000000000000 0.50000000000000 0.96791175396365 15.999 > 2 50 O 0.33333333333333 0.50000000000000 0.96791175396365 15.999 > 2 51 O 0.66666666666667 0.50000000000000 0.96791175396365 15.999 > 2 52 O 0.00000000000000 0.83333333333333 0.96791175396365 15.999 > 2 53 O 0.33333333333333 0.83333333333333 0.96791175396365 15.999 > 2 54 O 0.66666666666667 0.83333333333333 0.96791175396365 15.999 > 2 55 O 0.16666666666667 0.16666666666667 0.78208824603635 15.999 > 3 56 O 0.50000000000000 0.16666666666667 0.78208824603635 15.999 > 3 57 O 0.83333333333333 0.16666666666667 0.78208824603635 15.999 > 3 58 O 0.16666666666667 0.50000000000000 0.78208824603635 15.999 > 3 59 O 0.50000000000000 0.50000000000000 0.78208824603635 15.999 > 3 60 O 0.83333333333333 0.50000000000000 0.78208824603635 15.999 > 3 61 O 0.16666666666667 0.83333333333333 0.78208824603635 15.999 > 3 62 O 0.50000000000000 0.83333333333333 0.78208824603635 15.999 > 3 63 O 0.83333333333333 0.83333333333333 0.78208824603635 15.999 > 3 64 O 0.00000000000000 0.16666666666667 0.53208824603635 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.53208824603635 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.53208824603635 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.53208824603635 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.53208824603635 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.53208824603635 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.53208824603635 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.53208824603635 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.53208824603635 15.999 > 4 *73 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 5 74 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 5 75 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 5 76 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 5 77 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 5 78 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 5 79 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 5 80 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 5 81 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 5 82 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 6 83 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 6 84 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 6 85 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 6 86 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 6 87 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 6 88 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 6 89 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 6 90 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 6 91 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 5 92 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 5 93 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 5 94 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 5 95 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 5 96 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 5 97 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 5 98 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 5 99 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 5 100 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 6 101 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 6 102 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 6 103 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 6 104 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 6 105 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 6 106 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 6 107 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 6 108 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 6 *109 Pr 0.16666666666667 0.00000000000000 0.25000000000000 140.908 > 7 110 Pr 0.50000000000000 0.00000000000000 0.25000000000000 140.908 > 7 111 Pr 0.83333333333333 0.00000000000000 0.25000000000000 140.908 > 7 112 Pr 0.16666666666667 0.33333333333333 0.25000000000000 140.908 > 7 113 Pr 0.50000000000000 0.33333333333333 0.25000000000000 140.908 > 7 114 Pr 0.83333333333333 0.33333333333333 0.25000000000000 140.908 > 7 115 Pr 0.16666666666667 0.66666666666667 0.25000000000000 140.908 > 7 116 Pr 0.50000000000000 0.66666666666667 0.25000000000000 140.908 > 7 117 Pr 0.83333333333333 0.66666666666667 0.25000000000000 140.908 > 7 118 Pr 0.16666666666667 0.16666666666667 0.00000000000000 140.908 > 8 119 Pr 0.50000000000000 0.16666666666667 0.00000000000000 140.908 > 8 120 Pr 0.83333333333333 0.16666666666667 0.00000000000000 140.908 > 8 121 Pr 0.16666666666667 0.50000000000000 0.00000000000000 140.908 > 8 122 Pr 0.50000000000000 0.50000000000000 0.00000000000000 140.908 > 8 123 Pr 0.83333333333333 0.50000000000000 0.00000000000000 140.908 > 8 124 Pr 0.16666666666667 0.83333333333333 0.00000000000000 140.908 > 8 125 Pr 0.50000000000000 0.83333333333333 0.00000000000000 140.908 > 8 126 Pr 0.83333333333333 0.83333333333333 0.00000000000000 140.908 > 8 127 Pr 0.00000000000000 0.16666666666667 0.75000000000000 140.908 > 7 128 Pr 0.33333333333333 0.16666666666667 0.75000000000000 140.908 > 7 129 Pr 0.66666666666667 0.16666666666667 0.75000000000000 140.908 > 7 130 Pr 0.00000000000000 0.50000000000000 0.75000000000000 140.908 > 7 131 Pr 0.33333333333333 0.50000000000000 0.75000000000000 140.908 > 7 132 Pr 0.66666666666667 0.50000000000000 0.75000000000000 140.908 > 7 133 Pr 0.00000000000000 0.83333333333333 0.75000000000000 140.908 > 7 134 Pr 0.33333333333333 0.83333333333333 0.75000000000000 140.908 > 7 135 Pr 0.66666666666667 0.83333333333333 0.75000000000000 140.908 > 7 136 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 8 137 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 8 138 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 8 139 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 8 140 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 8 141 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 8 142 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 8 143 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 8 144 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9737825 0.0000000 0.0000000 0.0000000 3.9737825 0.0000000 0.0000000 0.0000000 4.0340340 -------------------------- Born effective charges -------------------------- 1 O -1.3762301 0.0000000 0.0000000 0.0000000 -3.6115924 0.0000000 0.0000000 0.0000000 -2.4300485 2 O -3.6115924 0.0000000 0.0000000 0.0000000 -1.3762301 0.0000000 0.0000000 0.0000000 -2.4300485 3 O -3.6115924 0.0000000 0.0000000 0.0000000 -1.3762301 0.0000000 0.0000000 0.0000000 -2.4300485 4 O -1.3762301 0.0000000 0.0000000 0.0000000 -3.6115924 0.0000000 0.0000000 0.0000000 -2.4300485 5 Na 1.0475834 0.0000000 0.0000000 0.0000000 1.0475834 0.0000000 0.0000000 0.0000000 1.0724387 6 Na 1.0475834 0.0000000 0.0000000 0.0000000 1.0475834 0.0000000 0.0000000 0.0000000 1.0724387 7 Pr 3.9402392 0.0000000 0.0000000 0.0000000 3.9402392 0.0000000 0.0000000 0.0000000 3.7876583 8 Pr 3.9402392 0.0000000 0.0000000 0.0000000 3.9402392 0.0000000 0.0000000 0.0000000 3.7876583 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.365 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.372 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:54:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.374850290000000 2.374850290000000 5.543454740000000 b 2.374850290000000 -2.374850290000000 5.543454740000000 c 2.374850290000000 2.374850290000000 -5.543454740000000 Atomic positions (fractional): 1 O 0.71791175396365 0.71791175396365 0.00000000000000 15.999 2 O 0.46791175396365 0.96791175396365 0.50000000000000 15.999 3 O 0.28208824603635 0.28208824603635 0.00000000000000 15.999 4 O 0.03208824603635 0.53208824603635 0.50000000000000 15.999 5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 7 Pr 0.25000000000000 0.75000000000000 0.50000000000000 140.908 8 Pr 0.50000000000000 0.50000000000000 0.00000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.249101740000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.249101740000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.086909479999999 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.21791175396365 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.21791175396365 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.21791175396365 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.21791175396365 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.21791175396365 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.21791175396365 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.21791175396365 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.21791175396365 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.21791175396365 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.46791175396365 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.46791175396365 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.46791175396365 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.46791175396365 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.46791175396365 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.46791175396365 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.46791175396365 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.46791175396365 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.46791175396365 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.28208824603635 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.28208824603635 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.28208824603635 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.28208824603635 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.28208824603635 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.28208824603635 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.28208824603635 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.28208824603635 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.28208824603635 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.03208824603635 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.03208824603635 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.03208824603635 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.03208824603635 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.03208824603635 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.03208824603635 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.03208824603635 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.03208824603635 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.03208824603635 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.71791175396365 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.71791175396365 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.71791175396365 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.71791175396365 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.71791175396365 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.71791175396365 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.71791175396365 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.71791175396365 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.71791175396365 15.999 > 1 46 O 0.00000000000000 0.16666666666667 0.96791175396365 15.999 > 10 47 O 0.33333333333333 0.16666666666667 0.96791175396365 15.999 > 10 48 O 0.66666666666667 0.16666666666667 0.96791175396365 15.999 > 10 49 O 0.00000000000000 0.50000000000000 0.96791175396365 15.999 > 10 50 O 0.33333333333333 0.50000000000000 0.96791175396365 15.999 > 10 51 O 0.66666666666667 0.50000000000000 0.96791175396365 15.999 > 10 52 O 0.00000000000000 0.83333333333333 0.96791175396365 15.999 > 10 53 O 0.33333333333333 0.83333333333333 0.96791175396365 15.999 > 10 54 O 0.66666666666667 0.83333333333333 0.96791175396365 15.999 > 10 55 O 0.16666666666667 0.16666666666667 0.78208824603635 15.999 > 19 56 O 0.50000000000000 0.16666666666667 0.78208824603635 15.999 > 19 57 O 0.83333333333333 0.16666666666667 0.78208824603635 15.999 > 19 58 O 0.16666666666667 0.50000000000000 0.78208824603635 15.999 > 19 59 O 0.50000000000000 0.50000000000000 0.78208824603635 15.999 > 19 60 O 0.83333333333333 0.50000000000000 0.78208824603635 15.999 > 19 61 O 0.16666666666667 0.83333333333333 0.78208824603635 15.999 > 19 62 O 0.50000000000000 0.83333333333333 0.78208824603635 15.999 > 19 63 O 0.83333333333333 0.83333333333333 0.78208824603635 15.999 > 19 64 O 0.00000000000000 0.16666666666667 0.53208824603635 15.999 > 28 65 O 0.33333333333333 0.16666666666667 0.53208824603635 15.999 > 28 66 O 0.66666666666667 0.16666666666667 0.53208824603635 15.999 > 28 67 O 0.00000000000000 0.50000000000000 0.53208824603635 15.999 > 28 68 O 0.33333333333333 0.50000000000000 0.53208824603635 15.999 > 28 69 O 0.66666666666667 0.50000000000000 0.53208824603635 15.999 > 28 70 O 0.00000000000000 0.83333333333333 0.53208824603635 15.999 > 28 71 O 0.33333333333333 0.83333333333333 0.53208824603635 15.999 > 28 72 O 0.66666666666667 0.83333333333333 0.53208824603635 15.999 > 28 73 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 73 74 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 73 75 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 73 76 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 73 77 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 73 78 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 73 79 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 73 80 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 73 81 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 73 82 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 82 83 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 82 84 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 82 85 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 82 86 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 82 87 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 82 88 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 82 89 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 82 90 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 82 91 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 73 92 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 73 93 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 73 94 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 73 95 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 73 96 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 73 97 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 73 98 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 73 99 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 73 100 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 82 101 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 82 102 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 82 103 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 82 104 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 82 105 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 82 106 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 82 107 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 82 108 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 82 109 Pr 0.16666666666667 0.00000000000000 0.25000000000000 140.908 > 109 110 Pr 0.50000000000000 0.00000000000000 0.25000000000000 140.908 > 109 111 Pr 0.83333333333333 0.00000000000000 0.25000000000000 140.908 > 109 112 Pr 0.16666666666667 0.33333333333333 0.25000000000000 140.908 > 109 113 Pr 0.50000000000000 0.33333333333333 0.25000000000000 140.908 > 109 114 Pr 0.83333333333333 0.33333333333333 0.25000000000000 140.908 > 109 115 Pr 0.16666666666667 0.66666666666667 0.25000000000000 140.908 > 109 116 Pr 0.50000000000000 0.66666666666667 0.25000000000000 140.908 > 109 117 Pr 0.83333333333333 0.66666666666667 0.25000000000000 140.908 > 109 118 Pr 0.16666666666667 0.16666666666667 0.00000000000000 140.908 > 118 119 Pr 0.50000000000000 0.16666666666667 0.00000000000000 140.908 > 118 120 Pr 0.83333333333333 0.16666666666667 0.00000000000000 140.908 > 118 121 Pr 0.16666666666667 0.50000000000000 0.00000000000000 140.908 > 118 122 Pr 0.50000000000000 0.50000000000000 0.00000000000000 140.908 > 118 123 Pr 0.83333333333333 0.50000000000000 0.00000000000000 140.908 > 118 124 Pr 0.16666666666667 0.83333333333333 0.00000000000000 140.908 > 118 125 Pr 0.50000000000000 0.83333333333333 0.00000000000000 140.908 > 118 126 Pr 0.83333333333333 0.83333333333333 0.00000000000000 140.908 > 118 127 Pr 0.00000000000000 0.16666666666667 0.75000000000000 140.908 > 109 128 Pr 0.33333333333333 0.16666666666667 0.75000000000000 140.908 > 109 129 Pr 0.66666666666667 0.16666666666667 0.75000000000000 140.908 > 109 130 Pr 0.00000000000000 0.50000000000000 0.75000000000000 140.908 > 109 131 Pr 0.33333333333333 0.50000000000000 0.75000000000000 140.908 > 109 132 Pr 0.66666666666667 0.50000000000000 0.75000000000000 140.908 > 109 133 Pr 0.00000000000000 0.83333333333333 0.75000000000000 140.908 > 109 134 Pr 0.33333333333333 0.83333333333333 0.75000000000000 140.908 > 109 135 Pr 0.66666666666667 0.83333333333333 0.75000000000000 140.908 > 109 136 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 118 137 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 118 138 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 118 139 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 118 140 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 118 141 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 118 142 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 118 143 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 118 144 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9737825 0.0000000 0.0000000 0.0000000 3.9737825 0.0000000 0.0000000 0.0000000 4.0340340 -------------------------- Born effective charges -------------------------- 1 O -1.3762301 0.0000000 0.0000000 0.0000000 -3.6115924 0.0000000 0.0000000 0.0000000 -2.4300485 2 O -3.6115924 0.0000000 0.0000000 0.0000000 -1.3762301 0.0000000 0.0000000 0.0000000 -2.4300485 3 O -3.6115924 0.0000000 0.0000000 0.0000000 -1.3762301 0.0000000 0.0000000 0.0000000 -2.4300485 4 O -1.3762301 0.0000000 0.0000000 0.0000000 -3.6115924 0.0000000 0.0000000 0.0000000 -2.4300485 5 Na 1.0475834 0.0000000 0.0000000 0.0000000 1.0475834 0.0000000 0.0000000 0.0000000 1.0724387 6 Na 1.0475834 0.0000000 0.0000000 0.0000000 1.0475834 0.0000000 0.0000000 0.0000000 1.0724387 7 Pr 3.9402392 0.0000000 0.0000000 0.0000000 3.9402392 0.0000000 0.0000000 0.0000000 3.7876583 8 Pr 3.9402392 0.0000000 0.0000000 0.0000000 3.9402392 0.0000000 0.0000000 0.0000000 3.7876583 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:55:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:55:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.374850290000000 2.374850290000000 5.543454740000000 b 2.374850290000000 -2.374850290000000 5.543454740000000 c 2.374850290000000 2.374850290000000 -5.543454740000000 Atomic positions (fractional): 1 O 0.71791175396365 0.71791175396365 0.00000000000000 15.999 2 O 0.46791175396365 0.96791175396365 0.50000000000000 15.999 3 O 0.28208824603635 0.28208824603635 0.00000000000000 15.999 4 O 0.03208824603635 0.53208824603635 0.50000000000000 15.999 5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 7 Pr 0.25000000000000 0.75000000000000 0.50000000000000 140.908 8 Pr 0.50000000000000 0.50000000000000 0.00000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.249101740000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.249101740000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.086909479999999 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.21791175396365 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.21791175396365 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.21791175396365 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.21791175396365 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.21791175396365 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.21791175396365 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.21791175396365 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.21791175396365 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.21791175396365 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.46791175396365 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.46791175396365 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.46791175396365 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.46791175396365 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.46791175396365 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.46791175396365 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.46791175396365 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.46791175396365 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.46791175396365 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.28208824603635 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.28208824603635 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.28208824603635 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.28208824603635 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.28208824603635 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.28208824603635 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.28208824603635 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.28208824603635 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.28208824603635 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.03208824603635 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.03208824603635 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.03208824603635 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.03208824603635 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.03208824603635 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.03208824603635 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.03208824603635 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.03208824603635 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.03208824603635 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.71791175396365 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.71791175396365 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.71791175396365 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.71791175396365 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.71791175396365 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.71791175396365 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.71791175396365 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.71791175396365 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.71791175396365 15.999 > 1 46 O 0.00000000000000 0.16666666666667 0.96791175396365 15.999 > 10 47 O 0.33333333333333 0.16666666666667 0.96791175396365 15.999 > 10 48 O 0.66666666666667 0.16666666666667 0.96791175396365 15.999 > 10 49 O 0.00000000000000 0.50000000000000 0.96791175396365 15.999 > 10 50 O 0.33333333333333 0.50000000000000 0.96791175396365 15.999 > 10 51 O 0.66666666666667 0.50000000000000 0.96791175396365 15.999 > 10 52 O 0.00000000000000 0.83333333333333 0.96791175396365 15.999 > 10 53 O 0.33333333333333 0.83333333333333 0.96791175396365 15.999 > 10 54 O 0.66666666666667 0.83333333333333 0.96791175396365 15.999 > 10 55 O 0.16666666666667 0.16666666666667 0.78208824603635 15.999 > 19 56 O 0.50000000000000 0.16666666666667 0.78208824603635 15.999 > 19 57 O 0.83333333333333 0.16666666666667 0.78208824603635 15.999 > 19 58 O 0.16666666666667 0.50000000000000 0.78208824603635 15.999 > 19 59 O 0.50000000000000 0.50000000000000 0.78208824603635 15.999 > 19 60 O 0.83333333333333 0.50000000000000 0.78208824603635 15.999 > 19 61 O 0.16666666666667 0.83333333333333 0.78208824603635 15.999 > 19 62 O 0.50000000000000 0.83333333333333 0.78208824603635 15.999 > 19 63 O 0.83333333333333 0.83333333333333 0.78208824603635 15.999 > 19 64 O 0.00000000000000 0.16666666666667 0.53208824603635 15.999 > 28 65 O 0.33333333333333 0.16666666666667 0.53208824603635 15.999 > 28 66 O 0.66666666666667 0.16666666666667 0.53208824603635 15.999 > 28 67 O 0.00000000000000 0.50000000000000 0.53208824603635 15.999 > 28 68 O 0.33333333333333 0.50000000000000 0.53208824603635 15.999 > 28 69 O 0.66666666666667 0.50000000000000 0.53208824603635 15.999 > 28 70 O 0.00000000000000 0.83333333333333 0.53208824603635 15.999 > 28 71 O 0.33333333333333 0.83333333333333 0.53208824603635 15.999 > 28 72 O 0.66666666666667 0.83333333333333 0.53208824603635 15.999 > 28 73 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 73 74 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 73 75 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 73 76 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 73 77 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 73 78 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 73 79 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 73 80 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 73 81 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 73 82 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 82 83 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 82 84 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 82 85 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 82 86 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 82 87 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 82 88 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 82 89 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 82 90 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 82 91 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 73 92 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 73 93 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 73 94 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 73 95 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 73 96 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 73 97 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 73 98 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 73 99 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 73 100 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 82 101 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 82 102 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 82 103 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 82 104 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 82 105 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 82 106 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 82 107 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 82 108 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 82 109 Pr 0.16666666666667 0.00000000000000 0.25000000000000 140.908 > 109 110 Pr 0.50000000000000 0.00000000000000 0.25000000000000 140.908 > 109 111 Pr 0.83333333333333 0.00000000000000 0.25000000000000 140.908 > 109 112 Pr 0.16666666666667 0.33333333333333 0.25000000000000 140.908 > 109 113 Pr 0.50000000000000 0.33333333333333 0.25000000000000 140.908 > 109 114 Pr 0.83333333333333 0.33333333333333 0.25000000000000 140.908 > 109 115 Pr 0.16666666666667 0.66666666666667 0.25000000000000 140.908 > 109 116 Pr 0.50000000000000 0.66666666666667 0.25000000000000 140.908 > 109 117 Pr 0.83333333333333 0.66666666666667 0.25000000000000 140.908 > 109 118 Pr 0.16666666666667 0.16666666666667 0.00000000000000 140.908 > 118 119 Pr 0.50000000000000 0.16666666666667 0.00000000000000 140.908 > 118 120 Pr 0.83333333333333 0.16666666666667 0.00000000000000 140.908 > 118 121 Pr 0.16666666666667 0.50000000000000 0.00000000000000 140.908 > 118 122 Pr 0.50000000000000 0.50000000000000 0.00000000000000 140.908 > 118 123 Pr 0.83333333333333 0.50000000000000 0.00000000000000 140.908 > 118 124 Pr 0.16666666666667 0.83333333333333 0.00000000000000 140.908 > 118 125 Pr 0.50000000000000 0.83333333333333 0.00000000000000 140.908 > 118 126 Pr 0.83333333333333 0.83333333333333 0.00000000000000 140.908 > 118 127 Pr 0.00000000000000 0.16666666666667 0.75000000000000 140.908 > 109 128 Pr 0.33333333333333 0.16666666666667 0.75000000000000 140.908 > 109 129 Pr 0.66666666666667 0.16666666666667 0.75000000000000 140.908 > 109 130 Pr 0.00000000000000 0.50000000000000 0.75000000000000 140.908 > 109 131 Pr 0.33333333333333 0.50000000000000 0.75000000000000 140.908 > 109 132 Pr 0.66666666666667 0.50000000000000 0.75000000000000 140.908 > 109 133 Pr 0.00000000000000 0.83333333333333 0.75000000000000 140.908 > 109 134 Pr 0.33333333333333 0.83333333333333 0.75000000000000 140.908 > 109 135 Pr 0.66666666666667 0.83333333333333 0.75000000000000 140.908 > 109 136 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 118 137 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 118 138 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 118 139 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 118 140 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 118 141 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 118 142 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 118 143 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 118 144 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9737825 0.0000000 0.0000000 0.0000000 3.9737825 0.0000000 0.0000000 0.0000000 4.0340340 -------------------------- Born effective charges -------------------------- 1 O -1.3762301 0.0000000 0.0000000 0.0000000 -3.6115924 0.0000000 0.0000000 0.0000000 -2.4300485 2 O -3.6115924 0.0000000 0.0000000 0.0000000 -1.3762301 0.0000000 0.0000000 0.0000000 -2.4300485 3 O -3.6115924 0.0000000 0.0000000 0.0000000 -1.3762301 0.0000000 0.0000000 0.0000000 -2.4300485 4 O -1.3762301 0.0000000 0.0000000 0.0000000 -3.6115924 0.0000000 0.0000000 0.0000000 -2.4300485 5 Na 1.0475834 0.0000000 0.0000000 0.0000000 1.0475834 0.0000000 0.0000000 0.0000000 1.0724387 6 Na 1.0475834 0.0000000 0.0000000 0.0000000 1.0475834 0.0000000 0.0000000 0.0000000 1.0724387 7 Pr 3.9402392 0.0000000 0.0000000 0.0000000 3.9402392 0.0000000 0.0000000 0.0000000 3.7876583 8 Pr 3.9402392 0.0000000 0.0000000 0.0000000 3.9402392 0.0000000 0.0000000 0.0000000 3.7876583 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 11 110 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.83, Number of G-points: 293, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 -0.000 0.000) 0.000 5.823 ( 0.000 -0.000 0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 6.431 ( 0.000 -0.000 -0.000) 0.000 6.431 ( 0.000 0.000 0.000) 0.000 7.705 ( -0.000 0.000 0.000) 0.000 7.705 ( 0.000 0.000 0.000) 0.000 8.021 ( 0.000 -0.000 0.000) 0.000 8.021 ( 0.000 -0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 10.049 ( -0.000 0.000 0.000) 0.000 10.049 ( 0.000 0.000 0.000) 0.000 11.066 ( -0.000 0.000 0.000) 0.000 11.084 ( -0.000 0.000 0.000) 0.000 11.310 ( 0.000 0.000 0.000) 0.000 11.310 ( 0.000 0.000 0.000) 0.000 11.755 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 16.622 16.622 0.000) 23.507 0.808 ( 21.213 21.213 0.000) 29.999 1.644 ( 41.416 41.416 0.000) 58.570 2.242 ( -3.652 -3.652 0.000) 5.164 2.838 ( 3.577 3.577 0.000) 5.059 3.527 ( 7.192 7.192 0.000) 10.171 3.665 ( 13.739 13.739 0.000) 19.429 5.711 ( -4.885 -4.885 0.000) 6.909 5.967 ( 4.042 4.042 0.000) 5.716 6.084 ( 9.034 9.034 0.000) 12.776 6.473 ( -3.370 -3.370 0.000) 4.767 6.615 ( 8.564 8.564 0.000) 12.111 7.669 ( -1.987 -1.987 0.000) 2.810 7.793 ( 5.460 5.460 0.000) 7.721 8.001 ( -1.418 -1.418 0.000) 2.005 8.195 ( -1.369 -1.369 0.000) 1.936 9.177 ( 5.268 5.268 0.000) 7.450 10.112 ( 3.906 3.906 0.000) 5.524 10.466 ( -23.202 -23.202 0.000) 32.813 10.988 ( -4.116 -4.116 0.000) 5.822 11.110 ( 1.413 1.413 0.000) 1.998 11.452 ( 7.025 7.025 0.000) 9.935 12.775 ( 32.444 32.444 0.000) 45.882 16.528 ( -3.563 -3.563 0.000) 5.038 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 11.068 11.068 0.000) 15.652 1.610 ( 20.038 20.038 0.000) 28.337 2.131 ( -1.288 -1.288 0.000) 1.821 3.056 ( 7.631 7.631 0.000) 10.792 3.099 ( 33.373 33.373 0.000) 47.196 3.844 ( 8.741 8.741 0.000) 12.361 4.229 ( 13.074 13.074 0.000) 18.490 5.498 ( -6.005 -6.005 0.000) 8.493 6.154 ( 5.154 5.154 0.000) 7.289 6.319 ( -3.721 -3.721 0.000) 5.262 6.445 ( 9.183 9.183 0.000) 12.986 7.013 ( 11.267 11.267 0.000) 15.934 7.543 ( -4.729 -4.729 0.000) 6.688 7.859 ( -6.724 -6.724 0.000) 9.510 8.161 ( 0.293 0.293 0.000) 0.414 8.201 ( 15.897 15.897 0.000) 22.482 9.414 ( 6.160 6.160 0.000) 8.711 9.746 ( -13.821 -13.821 0.000) 19.546 10.380 ( 7.873 7.873 0.000) 11.134 10.791 ( -3.122 -3.122 0.000) 4.415 11.190 ( 2.585 2.585 0.000) 3.656 11.795 ( 10.081 10.081 0.000) 14.256 14.025 ( 32.165 32.165 0.000) 45.488 16.431 ( -0.306 -0.306 0.000) 0.432 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 7.011 7.011 0.000) 9.914 2.027 ( 0.911 0.911 0.000) 1.288 2.436 ( 17.456 17.456 0.000) 24.686 3.383 ( 8.708 8.708 0.000) 12.314 4.074 ( 15.862 15.862 0.000) 22.433 4.173 ( 8.372 8.372 0.000) 11.841 4.522 ( 1.796 1.796 0.000) 2.540 5.265 ( -5.884 -5.884 0.000) 8.321 6.310 ( 5.107 5.107 0.000) 7.223 6.326 ( 3.375 3.375 0.000) 4.773 6.831 ( 11.318 11.318 0.000) 16.006 7.325 ( -5.754 -5.754 0.000) 8.137 7.359 ( -0.954 -0.954 0.000) 1.349 7.512 ( -4.063 -4.063 0.000) 5.747 8.257 ( 4.784 4.784 0.000) 6.765 8.863 ( 14.538 14.538 0.000) 20.559 9.466 ( 1.387 1.387 0.000) 1.962 9.583 ( 2.123 2.123 0.000) 3.003 10.224 ( -11.337 -11.337 0.000) 16.033 11.227 ( 20.024 20.024 0.000) 28.318 11.278 ( 1.424 1.424 0.000) 2.013 12.167 ( 8.774 8.774 0.000) 12.409 15.190 ( 28.168 28.168 0.000) 39.836 16.552 ( 6.385 6.385 0.000) 9.030 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 4.514 4.514 0.000) 6.384 2.032 ( -0.298 -0.298 0.000) 0.422 3.063 ( 14.331 14.331 0.000) 20.267 3.659 ( 4.858 4.858 0.000) 6.870 4.326 ( -0.201 -0.201 0.000) 0.285 4.440 ( -4.487 -4.487 0.000) 6.345 4.488 ( 8.214 8.214 0.000) 11.617 5.077 ( -3.551 -3.551 0.000) 5.021 6.349 ( -2.902 -2.902 0.000) 4.105 6.719 ( 14.144 14.144 0.000) 20.002 6.833 ( -16.181 -16.181 0.000) 22.884 7.228 ( 2.252 2.252 0.000) 3.184 7.245 ( 8.855 8.855 0.000) 12.523 7.681 ( 3.450 3.450 0.000) 4.879 8.509 ( 8.031 8.031 0.000) 11.358 9.104 ( 2.355 2.355 0.000) 3.330 9.567 ( -2.718 -2.718 0.000) 3.844 9.745 ( -12.940 -12.940 0.000) 18.301 9.935 ( 17.603 17.603 0.000) 24.894 11.255 ( -3.041 -3.041 0.000) 4.300 11.971 ( 16.780 16.780 0.000) 23.730 12.439 ( 5.236 5.236 0.000) 7.405 16.141 ( 20.987 20.987 0.000) 29.681 16.839 ( 7.088 7.088 0.000) 10.023 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 2.668 2.668 0.000) 3.773 2.001 ( -1.341 -1.341 0.000) 1.897 3.504 ( 8.563 8.563 0.000) 12.110 3.712 ( -2.172 -2.172 0.000) 3.071 4.260 ( -1.455 -1.455 0.000) 2.058 4.282 ( -2.797 -2.797 0.000) 3.955 4.795 ( 7.229 7.229 0.000) 10.223 4.981 ( -2.530 -2.530 0.000) 3.578 6.193 ( -2.696 -2.696 0.000) 3.812 6.308 ( -9.431 -9.431 0.000) 13.337 7.215 ( 10.111 10.111 0.000) 14.299 7.421 ( -0.277 -0.277 0.000) 0.391 7.455 ( 7.654 7.654 0.000) 10.824 7.686 ( -3.330 -3.330 0.000) 4.710 8.852 ( 9.843 9.843 0.000) 13.920 9.224 ( 4.159 4.159 0.000) 5.882 9.266 ( -11.803 -11.803 0.000) 16.691 9.408 ( -5.027 -5.027 0.000) 7.109 10.569 ( 14.659 14.659 0.000) 20.731 11.026 ( -9.022 -9.022 0.000) 12.758 12.434 ( 7.231 7.231 0.000) 10.227 12.553 ( 0.414 0.414 0.000) 0.585 16.764 ( 11.229 11.229 0.000) 15.880 16.986 ( -0.452 -0.452 0.000) 0.639 ======================= Grid point 11 (7/126) ======================= q-point: (-0.19 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -0.000 -24.058 4.560) 24.487 1.339 ( -0.000 -27.528 -10.828) 29.581 2.097 ( -0.000 -27.968 -21.500) 35.277 2.457 ( 0.000 8.544 -17.980) 19.907 3.091 ( -0.000 -22.016 -5.108) 22.601 3.585 ( -0.000 -10.461 3.444) 11.014 3.904 ( -0.000 -23.375 3.913) 23.701 5.586 ( 0.000 5.097 5.573) 7.552 5.950 ( -0.000 -6.687 10.739) 12.651 6.214 ( -0.000 -15.255 2.084) 15.396 6.477 ( 0.000 2.144 -9.293) 9.538 6.791 ( -0.000 -8.591 -0.863) 8.635 7.638 ( 0.000 3.715 -0.871) 3.816 7.853 ( -0.000 -7.961 -0.063) 7.961 8.064 ( -0.000 2.072 8.120) 8.381 8.146 ( -0.000 -5.307 -1.655) 5.559 9.337 ( 0.000 5.710 -20.359) 21.144 9.956 ( 0.000 3.020 3.008) 4.262 10.040 ( -0.000 13.356 23.851) 27.336 11.054 ( -0.000 -0.919 7.372) 7.429 11.083 ( 0.000 7.304 -12.118) 14.149 11.292 ( 0.000 1.761 -1.619) 2.392 13.450 ( -0.000 -48.033 -7.170) 48.566 16.233 ( -0.000 -11.400 29.629) 31.747 ======================= Grid point 12 (8/126) ======================= q-point: (-0.19 -0.01 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 17.215 -17.215 -5.924) 25.056 0.893 ( 14.029 -14.029 -18.517) 27.138 1.801 ( 34.353 -34.353 -19.070) 52.192 2.612 ( -10.601 10.601 -25.705) 29.757 2.867 ( 3.109 -3.109 -2.862) 5.246 3.505 ( 7.221 -7.221 2.476) 10.508 3.630 ( 13.316 -13.316 3.832) 19.218 5.649 ( -3.417 3.417 6.725) 8.281 5.901 ( 4.291 -4.291 7.724) 9.823 6.014 ( 8.990 -8.990 7.248) 14.634 6.512 ( -2.080 2.080 -5.328) 6.086 6.676 ( 7.435 -7.435 -5.915) 12.065 7.672 ( -1.914 1.914 -0.357) 2.731 7.788 ( 5.025 -5.025 0.442) 7.120 8.021 ( -0.960 0.960 -2.150) 2.543 8.127 ( 1.178 -1.178 3.826) 4.173 9.444 ( -3.777 3.777 -21.277) 21.937 10.062 ( -1.283 1.283 11.080) 11.227 10.204 ( -12.671 12.671 15.186) 23.488 11.033 ( 0.842 -0.842 8.627) 8.709 11.162 ( -5.470 5.470 -12.209) 14.453 11.408 ( 6.856 -6.856 4.112) 10.532 12.886 ( 29.247 -29.247 -11.717) 42.989 15.998 ( 16.082 -16.082 43.016) 48.658 ======================= Grid point 14 (9/126) ======================= q-point: (-0.19 -0.01 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 18.208 2.515 3.052) 18.632 1.808 ( 22.686 2.370 -3.273) 23.043 2.289 ( 0.848 -3.376 -16.934) 17.288 2.746 ( 7.216 22.319 -10.600) 25.740 3.690 ( 32.369 3.982 -4.661) 32.944 3.856 ( 9.321 7.018 2.644) 11.964 4.350 ( 18.887 -0.263 6.844) 20.091 5.484 ( -3.426 -2.278 -0.272) 4.123 6.102 ( 4.033 3.585 8.693) 10.231 6.427 ( 0.494 -0.326 -7.787) 7.809 6.498 ( 12.446 0.856 0.704) 12.495 7.012 ( 6.112 8.016 0.050) 10.081 7.518 ( -6.048 -2.879 -1.186) 6.802 7.959 ( -1.109 -8.427 8.493) 12.016 8.096 ( 6.286 1.037 -0.330) 6.380 8.282 ( 10.597 8.427 -1.944) 13.678 9.306 ( -9.473 7.529 -1.238) 12.163 9.750 ( 1.843 -12.807 6.705) 14.573 10.125 ( -1.430 22.730 0.435) 22.779 10.829 ( -10.655 -4.329 -13.514) 17.745 11.128 ( 3.906 0.937 9.547) 10.358 11.500 ( -0.843 20.251 0.557) 20.277 14.442 ( 42.333 9.958 -4.960) 43.770 16.345 ( 4.279 -0.540 13.124) 13.814 ======================= Grid point 15 (10/126) ======================= q-point: (-0.19 -0.01 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 8.361 -1.110 -8.376) 11.887 2.215 ( 4.850 0.252 -0.263) 4.863 2.423 ( 16.359 9.612 -7.134) 20.271 3.249 ( 5.535 16.790 -2.202) 17.816 4.148 ( 5.606 8.314 2.550) 10.346 4.237 ( 9.924 4.426 -1.409) 10.957 4.538 ( 9.238 -6.417 5.697) 12.608 5.338 ( -4.009 -6.119 -4.510) 8.594 6.274 ( 7.080 8.424 0.949) 11.045 6.532 ( 8.286 -1.797 -6.534) 10.705 6.805 ( 10.478 9.983 1.987) 14.608 7.259 ( -2.463 6.491 2.245) 7.296 7.335 ( -4.297 1.506 -1.962) 4.958 7.608 ( -6.490 -19.826 2.437) 21.003 8.163 ( 3.263 1.818 4.074) 5.527 8.795 ( 7.421 12.555 3.070) 14.903 9.235 ( -3.883 7.541 12.701) 15.273 9.710 ( 6.598 -2.530 -8.260) 10.870 10.419 ( -6.091 -6.236 -12.806) 15.491 10.866 ( 1.739 36.229 -1.947) 36.323 11.215 ( 2.440 0.548 8.940) 9.283 11.910 ( -0.155 21.313 1.237) 21.349 15.381 ( 29.396 15.311 -3.390) 33.318 16.466 ( 3.234 6.035 5.533) 8.803 ======================= Grid point 16 (11/126) ======================= q-point: (-0.19 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 0.901 2.171 -7.976) 8.315 2.251 ( 4.252 -3.256 -14.840) 15.777 2.948 ( 11.969 12.999 8.977) 19.820 3.558 ( 1.776 6.953 5.459) 9.017 4.256 ( -6.892 4.069 1.019) 8.068 4.310 ( -3.850 0.566 -1.975) 4.364 4.618 ( 9.815 -0.555 1.067) 9.889 5.136 ( -3.322 -5.497 -2.889) 7.042 6.531 ( 4.605 -11.069 -1.755) 12.117 6.733 ( 10.468 14.437 -3.781) 18.229 6.993 ( -6.754 -20.103 -0.587) 21.215 7.140 ( -1.111 8.853 -3.586) 9.616 7.279 ( 3.805 6.456 -0.287) 7.499 7.489 ( -4.576 10.745 0.993) 11.721 8.288 ( 0.519 6.411 9.988) 11.879 8.879 ( -1.727 0.287 17.636) 17.723 9.416 ( -8.934 11.580 -11.363) 18.521 9.980 ( 16.091 7.152 3.316) 17.918 10.121 ( -1.912 -10.403 -15.898) 19.096 11.197 ( -2.464 -3.231 7.209) 8.275 11.676 ( 4.299 34.832 -0.327) 35.097 12.254 ( -1.410 15.334 0.404) 15.404 16.121 ( 13.511 18.287 -1.788) 22.807 16.661 ( -2.518 11.960 2.214) 12.421 ======================= Grid point 17 (12/126) ======================= q-point: (-0.19 -0.01 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( -3.328 4.117 -6.962) 8.747 2.263 ( 3.996 -3.711 -18.466) 19.254 3.317 ( 3.417 8.687 14.910) 17.591 3.592 ( -1.287 -1.413 12.375) 12.522 4.198 ( -7.399 5.353 -7.925) 12.092 4.213 ( -6.500 2.749 -4.738) 8.501 4.814 ( 4.588 3.068 3.822) 6.714 5.044 ( 2.264 -3.696 -2.578) 5.043 6.339 ( 1.557 -10.446 0.836) 10.595 6.511 ( 1.173 -15.091 -5.134) 15.984 7.213 ( 4.782 12.048 -3.971) 13.557 7.291 ( -3.900 10.945 -0.522) 11.631 7.447 ( -1.586 4.371 -2.318) 5.195 7.537 ( -6.069 5.154 -2.051) 8.222 8.396 ( -5.827 9.358 18.747) 21.748 8.861 ( -1.261 0.732 14.967) 15.038 9.400 ( -6.352 5.278 -14.260) 16.479 9.858 ( 0.545 -8.669 -16.405) 18.563 10.545 ( 14.977 11.980 4.548) 19.711 10.978 ( -8.358 -8.804 5.527) 13.339 12.233 ( -1.638 19.118 0.883) 19.208 12.414 ( -5.787 7.950 -1.123) 9.898 16.570 ( -3.346 17.562 1.129) 17.913 16.770 ( -9.591 10.776 -1.428) 14.496 ======================= Grid point 22 (13/126) ======================= q-point: (-0.38 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -0.000 -13.908 8.767) 16.441 2.371 ( -0.000 -15.417 -7.578) 17.179 2.423 ( 0.000 5.720 -7.536) 9.461 3.142 ( 0.000 -9.494 -23.870) 25.688 3.856 ( -0.000 -6.204 4.442) 7.630 4.092 ( -0.000 -12.052 9.340) 15.248 4.662 ( -0.000 -21.017 1.187) 21.050 5.567 ( -0.000 -7.445 -1.439) 7.583 5.952 ( -0.000 -2.689 6.988) 7.488 6.539 ( 0.000 2.288 -5.669) 6.113 6.655 ( -0.000 -8.140 5.180) 9.648 7.009 ( 0.000 0.853 -1.975) 2.151 7.549 ( 0.000 0.791 -6.938) 6.983 7.821 ( -0.000 -2.586 14.215) 14.448 8.251 ( -0.000 -10.417 0.286) 10.421 8.402 ( -0.000 -4.413 -2.277) 4.966 8.886 ( 0.000 15.823 6.779) 17.214 9.764 ( 0.000 3.253 2.661) 4.203 10.061 ( 0.000 -7.420 -11.228) 13.458 10.850 ( -0.000 4.282 6.147) 7.491 11.057 ( 0.000 0.628 -2.196) 2.284 11.238 ( 0.000 2.059 -1.179) 2.372 15.210 ( -0.000 -31.871 -7.072) 32.646 16.216 ( -0.000 -5.979 10.997) 12.518 ======================= Grid point 23 (14/126) ======================= q-point: (-0.38 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 10.334 -15.173 7.013) 19.652 1.969 ( -3.119 -16.763 -13.637) 21.833 2.641 ( 5.034 2.328 -16.125) 17.052 2.974 ( 6.187 -8.952 -15.158) 18.660 3.730 ( 4.589 -21.439 3.471) 22.198 3.814 ( 10.349 -14.591 0.661) 17.901 4.223 ( -1.263 -19.947 5.006) 20.604 5.461 ( 0.345 -0.926 3.294) 3.439 5.952 ( 7.061 -6.928 7.729) 12.553 6.387 ( -1.003 -12.887 7.948) 15.174 6.611 ( -0.006 -1.960 -8.401) 8.627 7.027 ( 5.791 -4.310 -1.795) 7.439 7.546 ( -3.550 5.132 -1.781) 6.489 7.802 ( -4.267 5.678 7.752) 10.514 8.104 ( 1.682 -7.410 -0.638) 7.625 8.337 ( 7.663 -9.741 -3.625) 12.914 9.137 ( -6.293 12.849 14.381) 20.286 9.873 ( -1.656 -5.809 -15.503) 16.638 10.118 ( 26.549 1.774 -0.208) 26.609 10.846 ( 0.131 -1.556 16.563) 16.636 11.096 ( -4.281 6.936 -10.262) 13.105 11.486 ( 16.409 -0.297 0.953) 16.440 14.565 ( 9.226 -41.013 -8.304) 42.850 16.051 ( 2.495 -13.005 18.005) 22.351 ======================= Grid point 24 (15/126) ======================= q-point: (-0.38 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 13.672 -13.672 8.635) 21.176 1.723 ( 10.249 -10.249 -21.534) 25.957 2.656 ( -0.695 0.695 -25.493) 25.512 3.059 ( 5.410 -5.410 2.496) 8.047 3.469 ( 24.294 -24.294 -7.677) 35.205 3.819 ( 12.618 -12.618 -2.994) 18.093 3.981 ( 8.893 -8.893 10.839) 16.603 5.491 ( 0.457 -0.457 3.554) 3.612 5.936 ( 5.904 -5.904 7.792) 11.420 6.219 ( 11.091 -11.091 10.639) 18.953 6.578 ( -1.615 1.615 -9.715) 9.980 7.047 ( 7.383 -7.383 -0.835) 10.474 7.578 ( -3.569 3.569 -1.443) 5.250 7.804 ( -5.798 5.798 2.559) 8.589 8.086 ( -1.632 1.632 0.778) 2.436 8.295 ( 14.273 -14.273 -3.050) 20.414 9.172 ( -11.431 11.431 16.572) 23.151 9.812 ( 3.788 -3.788 -17.234) 18.048 10.488 ( 13.419 -13.419 -4.267) 19.451 10.833 ( 2.052 -2.052 18.026) 18.258 11.140 ( -6.167 6.167 -10.439) 13.603 11.651 ( 10.649 -10.649 7.126) 16.661 14.208 ( 29.318 -29.318 -9.532) 42.543 15.917 ( 11.413 -11.413 21.224) 26.664 ======================= Grid point 27 (16/126) ======================= q-point: (-0.38 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 3.448 7.205 3.526) 8.731 2.241 ( 2.653 -5.652 0.487) 6.263 2.778 ( 5.425 12.410 -7.651) 15.555 3.262 ( 4.902 -1.824 -11.031) 12.208 4.005 ( 0.817 7.046 0.034) 7.093 4.199 ( 0.141 0.883 9.533) 9.575 4.859 ( 7.578 -9.729 0.141) 12.332 5.555 ( 1.701 -11.968 -2.239) 12.294 6.135 ( 2.285 14.893 0.691) 15.083 6.655 ( 5.167 11.095 -2.066) 12.412 6.808 ( 0.342 6.475 0.068) 6.485 7.016 ( -3.160 5.712 0.973) 6.600 7.401 ( -0.210 -12.947 -6.256) 14.381 7.733 ( -1.346 -13.912 10.169) 17.285 8.338 ( 4.724 -7.015 -2.808) 8.911 8.582 ( -1.863 6.356 3.370) 7.432 8.763 ( -3.336 15.676 4.217) 16.573 10.055 ( -0.227 30.593 0.164) 30.594 10.083 ( 5.042 -5.390 -4.401) 8.594 10.689 ( -5.547 -3.443 -7.351) 9.831 11.088 ( 2.114 -0.254 7.244) 7.550 11.458 ( -0.532 21.126 0.058) 21.133 15.709 ( 13.839 5.496 -4.392) 15.524 16.292 ( -0.570 3.090 5.118) 6.006 ======================= Grid point 28 (17/126) ======================= q-point: ( 0.62 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -8.578 5.172 -10.219) 14.310 2.354 ( 5.602 4.170 14.129) 15.761 3.025 ( 2.098 5.828 -13.498) 14.852 3.273 ( -2.188 0.525 11.216) 11.439 4.096 ( -5.404 6.922 -8.059) 11.919 4.190 ( -5.221 2.701 2.458) 6.371 4.732 ( -0.549 -5.652 4.206) 7.066 5.322 ( 1.425 -10.151 -2.441) 10.537 6.499 ( -5.172 19.697 1.701) 20.435 6.841 ( -3.504 -6.558 -2.919) 7.988 6.879 ( -9.162 12.212 -2.687) 15.501 7.114 ( 4.574 6.514 0.526) 7.977 7.300 ( 3.339 1.678 -0.431) 3.762 7.353 ( -0.486 -14.765 -1.835) 14.887 8.218 ( -1.936 -9.476 2.294) 9.940 8.599 ( 2.363 1.426 5.043) 5.748 9.087 ( -7.814 20.284 -3.972) 22.097 10.098 ( 7.046 -2.645 7.822) 10.855 10.500 ( 0.621 -2.414 -11.566) 11.831 10.883 ( -3.185 39.305 -1.815) 39.476 11.093 ( 0.643 1.895 7.445) 7.710 11.871 ( -1.275 20.991 -0.870) 21.048 15.923 ( -8.800 11.715 1.362) 14.715 16.340 ( -5.434 8.657 -1.871) 10.391 ======================= Grid point 29 (18/126) ======================= q-point: ( 0.62 -0.02 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -9.295 7.524 -11.859) 16.842 2.478 ( -0.988 3.704 12.970) 13.525 3.110 ( -1.303 3.020 -12.885) 13.298 3.230 ( -3.418 1.865 21.412) 21.763 4.090 ( -7.871 6.711 -9.556) 14.082 4.113 ( -7.565 4.200 -5.845) 10.442 4.679 ( -2.520 2.116 8.167) 8.805 5.286 ( 6.597 -4.299 -3.206) 8.502 6.456 ( -9.561 -1.448 1.276) 9.754 6.752 ( -6.039 9.416 4.435) 12.033 6.865 ( -11.811 7.065 -6.344) 15.155 7.156 ( 5.568 -6.599 -1.042) 8.697 7.364 ( 2.837 7.453 -3.990) 8.917 7.460 ( -0.481 3.603 -0.980) 3.765 8.019 ( -3.170 -3.387 4.093) 6.187 8.670 ( 2.383 -0.058 1.945) 3.077 9.217 ( -12.619 15.231 -5.308) 20.479 10.130 ( 1.511 -2.861 4.264) 5.353 10.611 ( 9.799 3.715 -3.388) 11.014 10.883 ( -6.396 -6.022 3.064) 9.303 11.624 ( -6.959 29.649 3.297) 30.633 12.130 ( -7.052 13.198 -4.318) 15.574 15.892 ( -22.363 19.414 5.388) 30.100 16.400 ( -11.557 13.659 -7.458) 19.384 ======================= Grid point 33 (19/126) ======================= q-point: ( 0.43 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 0.000 4.765 -6.763) 8.273 2.348 ( -0.000 -0.982 2.447) 2.637 2.591 ( 0.000 7.216 3.133) 7.867 3.296 ( -0.000 6.428 18.796) 19.865 3.926 ( 0.000 1.044 -2.132) 2.374 4.192 ( 0.000 -0.025 -10.494) 10.494 4.974 ( 0.000 9.754 -0.275) 9.758 5.699 ( 0.000 4.920 3.053) 5.790 5.971 ( 0.000 -0.783 -2.267) 2.399 6.518 ( -0.000 0.337 1.897) 1.927 6.738 ( 0.000 0.852 -1.189) 1.463 6.961 ( -0.000 -2.834 -0.314) 2.851 7.562 ( -0.000 1.365 11.714) 11.793 7.893 ( 0.000 2.551 -16.556) 16.751 8.414 ( 0.000 5.994 -0.857) 6.055 8.451 ( -0.000 0.462 1.537) 1.605 8.622 ( -0.000 -9.838 -2.224) 10.087 9.712 ( -0.000 -2.039 -0.884) 2.222 10.196 ( 0.000 6.790 4.162) 7.964 10.731 ( -0.000 -6.457 6.300) 9.021 11.090 ( 0.000 2.292 -6.880) 7.252 11.211 ( -0.000 -0.574 0.385) 0.691 15.658 ( 0.000 14.004 4.747) 14.786 16.265 ( 0.000 -0.694 -5.497) 5.540 ======================= Grid point 34 (20/126) ======================= q-point: (-0.57 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 4.544 -8.315 1.340) 9.570 2.335 ( -2.730 5.692 -8.873) 10.889 2.824 ( 13.438 -0.843 2.601) 13.714 3.324 ( -4.689 1.642 5.304) 7.268 3.968 ( 6.168 -4.697 4.847) 9.143 4.144 ( 1.708 -5.477 -5.505) 7.951 4.885 ( -9.020 -4.921 -2.818) 10.655 5.547 ( -12.326 -2.639 3.079) 12.976 6.133 ( 17.172 -3.127 -0.405) 17.459 6.670 ( 9.532 -5.786 0.255) 11.154 6.777 ( 7.986 -1.254 3.492) 8.806 7.002 ( 4.774 2.299 0.572) 5.330 7.432 ( -12.583 2.941 4.261) 13.606 7.658 ( -14.329 -5.624 -3.308) 15.744 8.381 ( -5.801 -2.325 -1.150) 6.355 8.582 ( 0.275 5.337 -3.179) 6.218 8.696 ( 19.280 -5.222 1.706) 20.047 10.047 ( 33.924 -0.125 0.554) 33.929 10.200 ( -7.583 6.000 -7.627) 12.315 10.603 ( -1.935 -3.502 14.319) 14.867 11.115 ( -1.213 0.962 -7.848) 7.999 11.457 ( 20.416 0.468 -0.001) 20.421 15.761 ( 5.396 -9.048 -0.707) 10.558 16.230 ( 3.194 -5.632 1.150) 6.576 ======================= Grid point 35 (21/126) ======================= q-point: (-0.57 -0.03 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 6.414 -10.883 6.685) 14.292 2.403 ( 3.138 -0.894 -16.410) 16.732 3.004 ( 9.040 -3.218 8.232) 12.643 3.228 ( -2.630 -2.753 -12.247) 12.825 3.941 ( 7.349 -10.394 12.224) 17.648 4.066 ( 2.464 -7.237 2.116) 7.932 4.648 ( 0.506 -8.675 -8.486) 12.146 5.367 ( -4.509 2.566 4.076) 6.597 6.299 ( 14.108 -13.841 -1.676) 19.834 6.611 ( 10.261 -15.055 7.926) 19.868 6.784 ( -2.289 -4.216 -5.052) 6.967 7.174 ( 6.927 0.612 2.376) 7.349 7.403 ( -9.804 6.403 6.476) 13.381 7.409 ( -0.938 6.476 -1.763) 6.777 8.147 ( -8.608 -4.342 -3.854) 10.383 8.669 ( 0.091 1.931 6.969) 7.232 8.911 ( 15.973 -7.989 -4.556) 18.432 10.179 ( -2.453 0.985 -10.757) 11.077 10.555 ( 2.223 3.702 12.702) 13.416 10.798 ( 30.601 -4.962 0.487) 31.004 11.115 ( 5.551 2.050 -7.075) 9.224 11.827 ( 18.072 -3.751 2.721) 18.657 15.572 ( 13.384 -26.168 -5.939) 29.986 16.175 ( 9.073 -12.215 8.434) 17.397 ======================= Grid point 36 (22/126) ======================= q-point: (-0.57 -0.03 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 9.110 -9.110 8.160) 15.250 2.416 ( 5.044 -5.044 -18.320) 19.660 3.058 ( 3.553 -3.553 15.676) 16.461 3.168 ( 3.048 -3.048 -22.865) 23.268 3.907 ( 10.475 -10.475 11.434) 18.713 4.002 ( 4.220 -4.220 7.285) 9.417 4.578 ( 8.130 -8.130 -10.920) 15.857 5.386 ( -3.302 3.302 5.071) 6.893 6.231 ( 12.401 -12.401 -0.883) 17.561 6.587 ( 15.579 -15.579 8.890) 23.758 6.700 ( 0.060 -0.060 -8.432) 8.433 7.228 ( 1.918 -1.918 4.951) 5.645 7.425 ( -7.150 7.150 2.250) 10.359 7.481 ( -1.872 1.872 0.232) 2.657 8.001 ( -1.848 1.848 -3.120) 4.070 8.680 ( 2.517 -2.517 9.596) 10.235 8.991 ( 9.658 -9.658 -7.677) 15.668 10.151 ( -0.826 0.826 -5.024) 5.158 10.667 ( 5.299 -5.299 10.437) 12.849 10.863 ( -4.754 4.754 -7.344) 9.957 11.407 ( 16.143 -16.143 -6.007) 23.607 11.947 ( 11.604 -11.604 7.393) 17.999 15.420 ( 25.128 -25.128 -7.590) 36.338 16.137 ( 14.810 -14.810 11.427) 23.859 ======================= Grid point 40 (23/126) ======================= q-point: ( 0.43 -0.03 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -13.282 8.801 -8.664) 18.136 2.191 ( -5.610 -7.429 8.382) 12.527 2.661 ( -4.824 11.448 12.361) 17.525 3.138 ( -7.846 1.492 14.621) 16.660 3.936 ( -6.356 7.206 -3.614) 10.266 4.112 ( -9.978 2.218 -8.636) 13.381 4.604 ( -18.314 -5.027 0.248) 18.993 5.501 ( -3.068 -5.416 0.565) 6.251 6.067 ( -4.748 9.843 -3.508) 11.477 6.548 ( -5.560 3.805 0.300) 6.744 6.723 ( -7.594 2.838 1.302) 8.211 7.064 ( 0.659 6.118 -0.097) 6.154 7.449 ( 4.430 -7.263 3.704) 9.279 7.738 ( 0.800 -7.917 -11.553) 14.028 8.236 ( -6.088 -6.149 2.074) 8.898 8.520 ( -8.000 14.801 2.961) 17.083 8.905 ( 10.934 0.420 -12.810) 16.847 9.979 ( -5.116 -4.477 12.350) 14.097 10.084 ( 1.590 29.879 0.009) 29.921 10.807 ( 5.831 -3.209 -1.802) 6.895 11.043 ( -1.573 -0.960 -1.970) 2.698 11.474 ( 1.031 19.997 -0.218) 20.025 15.269 ( -31.072 6.416 6.670) 32.421 16.237 ( -6.349 2.612 -10.274) 12.357 ======================= Grid point 41 (24/126) ======================= q-point: ( 0.43 -0.03 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( -13.251 14.167 -11.481) 22.541 1.953 ( -11.688 1.988 17.235) 20.919 2.677 ( -3.096 0.686 25.868) 26.061 3.148 ( -4.939 9.154 -2.728) 10.753 3.869 ( -15.450 9.364 -4.812) 18.696 4.053 ( -9.032 12.547 -1.538) 15.536 4.220 ( -17.169 2.425 0.368) 17.343 5.464 ( 2.977 -0.630 -0.207) 3.050 6.081 ( -9.215 6.053 -3.861) 11.682 6.471 ( -14.030 10.248 -8.172) 19.200 6.578 ( -2.334 -2.527 9.046) 9.678 7.175 ( -5.282 8.621 -1.769) 10.264 7.488 ( 5.817 -2.542 2.230) 6.728 7.665 ( 7.836 -9.986 -4.457) 13.453 8.068 ( -0.592 -2.972 -1.324) 3.307 8.604 ( -16.098 17.511 2.870) 23.959 8.984 ( 7.846 -8.027 -16.227) 19.731 9.886 ( -3.340 2.538 16.482) 17.007 10.643 ( -3.086 19.161 5.660) 20.216 10.875 ( -1.435 4.133 -15.326) 15.938 11.036 ( 3.141 1.759 7.742) 8.538 11.811 ( -5.688 16.032 -5.094) 17.757 14.842 ( -34.865 19.756 7.203) 40.716 16.147 ( -11.732 7.742 -14.358) 20.093 ======================= Grid point 44 (25/126) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 0.000 21.035 -11.965) 24.200 1.841 ( 0.000 24.329 7.355) 25.417 2.324 ( -0.000 -1.751 14.128) 14.236 2.480 ( -0.000 10.892 19.529) 22.361 3.658 ( 0.000 32.487 3.713) 32.698 3.781 ( 0.000 9.410 -3.265) 9.960 4.357 ( 0.000 22.838 -5.989) 23.610 5.507 ( -0.000 -2.662 -1.198) 2.920 6.058 ( 0.000 3.856 -10.670) 11.345 6.436 ( -0.000 -1.642 9.446) 9.587 6.496 ( 0.000 13.268 -0.039) 13.268 6.929 ( 0.000 5.445 0.079) 5.445 7.550 ( -0.000 -5.388 1.929) 5.723 8.039 ( 0.000 11.081 0.041) 11.082 8.041 ( 0.000 0.777 -12.237) 12.262 8.259 ( 0.000 6.191 1.532) 6.378 9.195 ( -0.000 -10.478 9.726) 14.296 9.887 ( -0.000 -4.118 -2.385) 4.759 9.915 ( 0.000 -0.023 -12.861) 12.861 10.888 ( -0.000 -10.659 14.824) 18.258 11.120 ( 0.000 3.930 -9.293) 10.090 11.255 ( -0.000 -2.015 1.217) 2.354 14.349 ( 0.000 44.363 5.321) 44.681 16.358 ( 0.000 3.361 -14.806) 15.182 ======================= Grid point 45 (26/126) ======================= q-point: ( 0.24 -0.04 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( -2.202 11.031 -4.425) 12.088 2.161 ( 0.829 12.395 -5.669) 13.655 2.363 ( 0.242 8.753 18.295) 20.283 2.887 ( 18.571 7.589 11.832) 23.291 3.994 ( 6.774 4.819 -2.546) 8.694 4.188 ( 1.071 17.311 -0.301) 17.347 4.674 ( -6.732 14.825 -6.585) 17.563 5.452 ( -5.208 0.277 4.176) 6.681 6.139 ( 5.606 0.547 -4.222) 7.039 6.487 ( 4.904 5.398 5.142) 8.923 6.706 ( 1.435 8.738 0.575) 8.873 7.074 ( 8.432 0.265 -0.756) 8.470 7.391 ( -4.211 -6.752 2.343) 8.295 7.955 ( -14.120 0.081 -10.761) 17.753 8.201 ( -6.417 5.126 1.779) 8.403 8.500 ( 15.336 10.812 -0.738) 18.779 9.082 ( 10.253 -13.323 -4.383) 17.373 9.852 ( -11.094 8.140 -0.473) 13.768 10.094 ( 28.229 -1.749 -0.421) 28.286 10.632 ( -4.268 -9.453 13.681) 17.168 11.202 ( 0.662 3.391 -8.902) 9.549 11.477 ( 21.735 -1.300 -0.019) 21.774 15.166 ( 7.202 32.077 4.302) 33.156 16.400 ( 1.296 1.328 -7.005) 7.247 ======================= Grid point 46 (27/126) ======================= q-point: ( 0.24 -0.04 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( -1.789 0.936 2.849) 3.492 2.310 ( -2.400 5.338 8.835) 10.598 2.714 ( 10.278 13.252 -1.699) 16.856 3.340 ( 15.414 3.498 1.967) 15.928 4.149 ( 6.816 -4.936 -1.196) 8.500 4.314 ( -1.169 -1.114 -1.815) 2.429 4.709 ( -8.423 8.102 -3.217) 12.122 5.276 ( -9.151 -2.378 4.069) 10.294 6.434 ( 15.211 8.581 0.880) 17.487 6.691 ( -2.345 7.394 5.372) 9.435 6.943 ( 9.766 0.963 1.522) 9.931 7.158 ( 3.067 -4.080 -3.724) 6.318 7.271 ( 7.376 -2.989 1.977) 8.201 7.471 ( -22.364 -7.605 -1.869) 23.695 8.232 ( -0.828 3.271 -3.171) 4.631 8.841 ( 4.415 -1.995 -13.123) 13.989 9.131 ( 17.084 -6.295 2.810) 18.422 9.925 ( -2.296 15.139 0.250) 15.314 10.311 ( -7.970 -5.122 13.251) 16.289 10.890 ( 44.346 0.390 0.731) 44.354 11.238 ( -0.974 0.011 -7.496) 7.559 11.892 ( 21.938 -1.421 -0.174) 21.985 15.815 ( 13.023 14.965 2.684) 20.019 16.471 ( 7.318 -3.243 -3.221) 8.629 ======================= Grid point 47 (28/126) ======================= q-point: ( 0.24 -0.04 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 2.208 -3.423 2.309) 4.683 2.334 ( -3.810 4.042 17.987) 18.825 3.124 ( 11.197 5.730 -12.606) 17.808 3.559 ( 5.441 -1.150 -7.848) 9.619 4.087 ( 5.846 -10.595 6.367) 13.674 4.189 ( -0.488 -7.931 3.273) 8.594 4.781 ( 0.006 6.159 -4.982) 7.922 5.121 ( -4.980 1.960 3.343) 6.310 6.573 ( -12.510 -0.994 0.842) 12.578 6.772 ( -2.630 -4.534 4.175) 6.701 7.014 ( -0.088 4.882 1.556) 5.125 7.068 ( 11.658 -3.836 1.425) 12.355 7.311 ( 9.131 -2.417 -1.897) 9.634 7.413 ( 6.915 -0.942 3.655) 7.877 8.259 ( 3.957 -3.273 -11.045) 12.180 8.812 ( 3.885 -6.192 -9.471) 11.964 9.277 ( 8.382 -4.000 5.397) 10.742 10.038 ( -9.485 -2.387 12.419) 15.808 10.340 ( 8.529 16.298 -1.507) 18.456 11.112 ( -4.867 -6.337 -5.773) 9.857 11.716 ( 34.945 0.128 -0.728) 34.953 12.197 ( 14.720 -4.762 1.042) 15.507 16.222 ( 17.709 -3.531 -0.401) 18.062 16.530 ( 12.687 -10.762 0.737) 16.653 ======================= Grid point 48 (29/126) ======================= q-point: (-0.76 -0.04 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 4.267 -4.267 2.083) 6.384 2.335 ( -3.465 3.465 19.951) 20.544 3.291 ( 5.574 -5.574 -16.604) 18.381 3.587 ( 0.009 -0.009 -13.522) 13.522 4.040 ( 8.926 -8.926 12.125) 17.503 4.089 ( 5.593 -5.593 5.983) 9.918 4.849 ( -0.034 0.034 -7.977) 7.978 5.119 ( -4.366 4.366 5.546) 8.299 6.396 ( -4.798 4.798 -2.520) 7.238 6.608 ( -7.016 7.016 9.025) 13.413 7.131 ( 11.456 -11.456 -5.105) 16.987 7.195 ( 5.969 -5.969 0.995) 8.500 7.414 ( 1.473 -1.473 5.061) 5.473 7.433 ( 5.094 -5.094 4.265) 8.372 8.267 ( 6.612 -6.612 -17.992) 20.277 8.784 ( 6.192 -6.192 -0.597) 8.778 9.327 ( 2.567 -2.567 -0.823) 3.722 9.899 ( -3.855 3.855 16.987) 17.841 10.794 ( 1.439 -1.439 -3.299) 3.876 10.802 ( -2.704 2.704 -5.806) 6.953 12.107 ( 13.237 -13.237 -3.714) 19.085 12.257 ( 9.701 -9.701 4.305) 14.378 16.355 ( 17.249 -17.249 -4.903) 24.882 16.549 ( 13.471 -13.471 5.730) 19.893 ======================= Grid point 53 (30/126) ======================= q-point: ( 0.24 -0.04 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -19.811 9.107 2.776) 21.980 1.340 ( -25.251 5.174 7.910) 26.962 2.268 ( -6.079 3.485 16.394) 17.829 2.583 ( -9.575 22.850 16.308) 29.661 3.089 ( -24.146 0.255 4.822) 24.624 3.668 ( -9.679 7.421 -2.682) 12.488 3.968 ( -20.156 6.916 -4.989) 21.886 5.566 ( 4.762 -2.043 -3.533) 6.272 5.998 ( -5.910 3.911 -8.677) 11.203 6.243 ( -13.445 3.971 -4.928) 14.860 6.457 ( 2.776 -2.112 7.790) 8.535 6.855 ( -9.712 6.769 2.336) 12.067 7.615 ( 4.049 -2.213 0.644) 4.659 7.922 ( -7.726 2.902 -2.346) 8.580 8.013 ( 0.256 0.435 -0.035) 0.506 8.150 ( -2.960 -0.250 -0.380) 2.995 9.411 ( 1.640 6.221 14.694) 16.041 9.839 ( 11.743 -16.432 -20.672) 28.901 10.144 ( 0.438 15.511 -0.100) 15.518 11.019 ( 8.398 -3.838 10.889) 14.276 11.067 ( -1.950 0.369 -7.308) 7.573 11.494 ( -1.959 15.568 -2.248) 15.851 13.606 ( -43.121 16.445 6.734) 46.639 16.230 ( -8.328 0.345 -24.710) 26.078 ======================= Grid point 55 (31/126) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 0.000 29.770 -0.000) 29.770 0.634 ( 0.000 32.566 -0.000) 32.566 1.089 ( 0.000 53.177 -0.000) 53.177 2.285 ( -0.000 -3.982 0.000) 3.982 2.812 ( 0.000 4.928 -0.000) 4.928 3.441 ( 0.000 7.096 -0.000) 7.096 3.538 ( 0.000 16.405 -0.000) 16.405 5.763 ( -0.000 -5.580 0.000) 5.580 5.940 ( 0.000 5.600 -0.000) 5.600 5.979 ( 0.000 9.537 -0.000) 9.537 6.415 ( -0.000 -1.779 0.000) 1.779 6.625 ( 0.000 7.833 -0.000) 7.833 7.687 ( -0.000 -1.945 0.000) 1.945 7.741 ( 0.000 3.764 -0.000) 3.764 8.050 ( 0.000 2.992 -0.000) 2.992 8.209 ( -0.000 -1.649 0.000) 1.649 9.083 ( 0.000 1.359 -0.000) 1.359 10.032 ( -0.000 -1.713 0.000) 1.713 10.793 ( -0.000 -29.884 0.000) 29.884 11.021 ( -0.000 -4.716 0.000) 4.716 11.097 ( 0.000 1.429 -0.000) 1.429 11.301 ( -0.000 -0.899 0.000) 0.899 12.441 ( 0.000 47.369 -0.000) 47.369 16.593 ( -0.000 -1.791 0.000) 1.791 ======================= Grid point 56 (32/126) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -2.443 25.117 -0.000) 25.236 1.274 ( 13.702 25.893 -0.000) 29.295 2.180 ( -3.123 -2.140 -0.000) 3.786 2.352 ( 35.635 26.056 0.000) 44.145 3.043 ( 0.352 22.084 -0.000) 22.087 3.692 ( 6.862 9.798 -0.000) 11.962 4.015 ( 7.994 21.059 -0.000) 22.525 5.597 ( -4.027 -6.531 0.000) 7.673 6.089 ( 1.681 8.156 -0.000) 8.328 6.289 ( 6.677 11.656 -0.000) 13.433 6.370 ( -0.726 -5.562 0.000) 5.609 6.836 ( 5.682 11.530 -0.000) 12.854 7.609 ( -2.215 -4.245 0.000) 4.788 7.944 ( 9.442 9.744 -0.000) 13.568 8.010 ( -8.918 1.786 -0.000) 9.095 8.171 ( -0.356 -0.246 -0.000) 0.433 9.250 ( 10.444 2.310 0.000) 10.697 10.081 ( -19.404 -15.557 -0.000) 24.870 10.144 ( 13.894 0.033 0.000) 13.894 10.860 ( -2.975 -8.885 0.000) 9.370 11.152 ( 1.330 2.985 -0.000) 3.267 11.515 ( 17.884 0.637 0.000) 17.895 13.544 ( 16.948 44.659 -0.000) 47.767 16.485 ( -4.774 -1.236 -0.000) 4.932 ======================= Grid point 57 (33/126) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 0.066 14.720 -0.000) 14.720 1.970 ( 8.170 13.834 -0.000) 16.066 2.172 ( 6.283 8.396 -0.000) 10.486 3.122 ( 20.479 4.268 0.000) 20.919 3.773 ( 12.221 30.464 -0.000) 32.824 4.022 ( 7.642 9.499 -0.000) 12.192 4.461 ( 3.535 10.133 -0.000) 10.732 5.380 ( -5.846 -5.919 0.000) 8.320 6.263 ( 0.462 -1.409 0.000) 1.483 6.285 ( 1.237 8.411 -0.000) 8.502 6.631 ( 8.992 10.082 -0.000) 13.509 7.209 ( 11.060 8.102 0.000) 13.710 7.433 ( -5.051 -6.496 0.000) 8.228 7.743 ( -15.421 -5.755 -0.000) 16.460 8.167 ( 4.404 1.117 0.000) 4.544 8.539 ( 17.178 17.658 -0.000) 24.635 9.469 ( 9.173 -1.075 0.000) 9.236 9.585 ( -12.446 -2.593 -0.000) 12.714 10.393 ( -2.561 -5.234 0.000) 5.827 10.790 ( 21.646 2.706 0.000) 21.815 11.248 ( 1.622 3.236 -0.000) 3.619 11.909 ( 18.243 2.562 0.000) 18.422 14.702 ( 21.510 36.481 -0.000) 42.350 16.464 ( 2.069 3.077 -0.000) 3.708 ======================= Grid point 58 (34/126) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 1.446 8.411 -0.000) 8.534 2.045 ( -1.377 1.000 -0.000) 1.702 2.769 ( 16.053 16.649 -0.000) 23.128 3.515 ( 10.878 5.547 0.000) 12.211 4.283 ( 4.051 5.083 -0.000) 6.500 4.332 ( 7.790 6.218 0.000) 9.967 4.518 ( -3.668 -0.466 -0.000) 3.697 5.165 ( -5.565 -4.360 -0.000) 7.070 6.413 ( -3.468 5.412 -0.000) 6.428 6.468 ( 11.513 11.052 0.000) 15.959 7.036 ( 11.769 8.960 0.000) 14.792 7.184 ( -19.890 -11.208 -0.000) 22.830 7.236 ( -2.445 -2.687 0.000) 3.633 7.547 ( 9.716 1.134 0.000) 9.782 8.343 ( 8.601 3.940 0.000) 9.461 9.044 ( 5.919 5.474 0.000) 8.063 9.513 ( 6.033 -10.098 0.000) 11.763 9.657 ( 9.013 16.740 -0.000) 19.012 10.036 ( -14.636 -7.084 -0.000) 16.261 11.293 ( -0.912 -0.018 -0.000) 0.912 11.525 ( 29.941 11.206 0.000) 31.969 12.263 ( 13.516 1.853 0.000) 13.642 15.718 ( 21.830 25.275 -0.000) 33.397 16.666 ( 9.587 4.378 0.000) 10.540 ======================= Grid point 59 (35/126) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 1.759 4.497 -0.000) 4.829 2.025 ( -1.276 -0.536 -0.000) 1.384 3.311 ( 11.664 11.498 0.000) 16.378 3.713 ( 2.491 0.915 0.000) 2.654 4.271 ( -0.038 -5.249 0.000) 5.249 4.311 ( -0.115 -8.540 0.000) 8.541 4.671 ( 5.002 10.189 -0.000) 11.351 5.030 ( -2.862 -1.521 -0.000) 3.241 6.317 ( -9.404 -0.126 -0.000) 9.405 6.576 ( -17.804 -10.279 -0.000) 20.558 6.982 ( 13.533 12.447 0.000) 18.387 7.280 ( 9.323 2.527 0.000) 9.660 7.380 ( 4.778 4.821 -0.000) 6.787 7.667 ( 5.244 -4.743 0.000) 7.070 8.625 ( 12.889 3.570 0.000) 13.374 9.179 ( 1.360 6.016 -0.000) 6.168 9.312 ( 2.564 -18.640 0.000) 18.815 9.654 ( -15.910 -1.399 -0.000) 15.971 10.278 ( 15.306 17.552 -0.000) 23.288 11.172 ( -6.263 -5.747 -0.000) 8.500 12.188 ( 19.188 6.532 0.000) 20.270 12.477 ( 7.578 -0.974 0.000) 7.640 16.470 ( 18.436 12.263 0.000) 22.142 16.895 ( 9.197 -1.966 0.000) 9.404 ======================= Grid point 60 (36/126) ======================= q-point: ( 0.05 -0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( -0.992 -0.268 0.000) 1.027 1.973 ( 0.268 0.992 0.000) 1.027 3.639 ( -4.394 -4.529 0.000) 6.310 3.639 ( 4.529 4.394 0.000) 6.310 4.211 ( 3.759 -4.205 0.000) 5.640 4.211 ( 4.205 -3.759 0.000) 5.640 4.923 ( -5.101 -2.871 0.000) 5.853 4.923 ( 2.871 5.101 0.000) 5.853 6.233 ( -6.371 2.296 -0.000) 6.772 6.233 ( -2.296 6.371 -0.000) 6.772 7.349 ( -3.194 -6.802 0.000) 7.515 7.349 ( 6.802 3.194 0.000) 7.515 7.558 ( -1.815 -8.647 0.000) 8.835 7.558 ( 8.647 1.815 0.000) 8.835 8.964 ( 2.950 -12.426 0.000) 12.772 8.964 ( 12.426 -2.950 0.000) 12.772 9.370 ( -7.242 2.489 0.000) 7.658 9.370 ( -2.489 7.242 0.000) 7.658 10.828 ( -12.214 -11.550 -0.000) 16.811 10.828 ( 11.550 12.214 -0.000) 16.811 12.489 ( 1.221 -7.281 0.000) 7.383 12.489 ( 7.281 -1.221 0.000) 7.383 16.870 ( 0.741 -11.061 0.000) 11.086 16.870 ( 11.061 -0.741 0.000) 11.086 ======================= Grid point 67 (37/126) ======================= q-point: (-0.15 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -0.000 -18.162 -11.454) 21.472 0.819 ( -0.000 -25.207 -17.910) 30.922 1.367 ( -0.000 -43.588 -27.018) 51.282 2.760 ( 0.000 22.910 -20.418) 30.688 2.867 ( 0.000 -1.242 -9.160) 9.244 3.409 ( -0.000 -7.087 3.468) 7.890 3.513 ( -0.000 -16.057 2.876) 16.313 5.685 ( -0.000 4.909 8.065) 9.441 5.831 ( -0.000 -5.016 10.050) 11.232 5.946 ( -0.000 -12.058 5.668) 13.323 6.510 ( 0.000 1.197 -8.568) 8.651 6.624 ( -0.000 -8.190 -3.094) 8.755 7.690 ( 0.000 1.688 -0.227) 1.703 7.740 ( -0.000 -3.816 0.040) 3.816 8.065 ( -0.000 -2.969 -1.721) 3.432 8.079 ( -0.000 -1.359 4.926) 5.111 9.532 ( 0.000 19.427 -27.389) 33.579 10.001 ( -0.000 1.582 3.395) 3.745 10.391 ( -0.000 21.052 29.278) 36.060 11.025 ( -0.000 -1.271 8.469) 8.564 11.218 ( 0.000 5.912 -9.209) 10.943 11.319 ( 0.000 0.993 -1.887) 2.133 12.587 ( -0.000 -39.346 -15.271) 42.206 15.763 ( -0.000 -45.431 53.419) 70.126 ======================= Grid point 70 (38/126) ======================= q-point: (-0.15 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 12.654 2.792 -12.259) 17.838 1.999 ( 19.114 14.694 10.909) 26.463 2.228 ( 2.198 -1.973 -19.901) 20.119 3.148 ( 4.636 16.632 -1.831) 17.363 3.848 ( 26.952 12.902 -6.318) 30.541 4.015 ( 10.249 9.062 0.100) 13.681 4.364 ( 9.631 1.757 9.434) 13.595 5.424 ( -4.748 -3.888 -3.672) 7.151 6.164 ( 5.073 3.142 5.307) 7.986 6.414 ( 3.108 -0.926 -8.558) 9.152 6.590 ( 11.468 9.098 4.478) 15.308 7.200 ( 7.131 10.458 0.990) 12.696 7.450 ( -6.308 -4.199 -1.737) 7.774 7.725 ( -6.020 -13.949 2.053) 15.331 8.124 ( 0.755 2.250 3.949) 4.607 8.553 ( 16.463 17.194 -1.824) 23.874 9.327 ( -7.090 -5.777 18.172) 20.344 9.628 ( 3.764 1.949 -10.567) 11.385 10.510 ( -1.470 5.279 -9.081) 10.606 10.850 ( -1.175 14.976 -6.596) 16.406 11.154 ( 3.580 1.620 10.024) 10.767 11.884 ( 3.404 17.708 2.782) 18.246 14.739 ( 36.099 20.994 -4.039) 41.954 16.372 ( 5.833 3.921 9.662) 11.948 ======================= Grid point 71 (39/126) ======================= q-point: (-0.15 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 6.175 3.270 -12.823) 14.603 2.189 ( 2.089 -1.615 -11.025) 11.337 2.680 ( 15.774 15.059 5.682) 22.536 3.490 ( 5.089 8.545 3.396) 10.510 4.287 ( 6.274 5.997 1.298) 8.776 4.343 ( -0.661 5.108 1.485) 5.361 4.453 ( 6.371 -1.826 1.794) 6.866 5.228 ( -5.671 -5.326 -5.225) 9.371 6.414 ( 7.880 -0.342 -0.457) 7.901 6.517 ( 9.174 8.094 -4.828) 13.153 7.035 ( 10.454 12.337 0.553) 16.180 7.172 ( -10.722 -15.827 0.629) 19.127 7.283 ( -3.435 -4.397 -4.480) 7.155 7.525 ( 1.173 9.365 2.290) 9.712 8.245 ( 3.368 6.128 9.474) 11.775 8.905 ( -0.764 0.294 12.596) 12.622 9.479 ( 8.193 17.432 5.228) 19.959 9.719 ( 4.821 1.911 -9.354) 10.695 10.221 ( -7.739 -12.329 -16.068) 21.682 11.212 ( 0.613 -0.630 8.696) 8.741 11.537 ( 10.726 29.883 -1.279) 31.776 12.247 ( 2.466 13.504 1.718) 13.835 15.740 ( 25.016 21.441 -2.468) 33.040 16.629 ( 5.360 10.297 4.013) 12.283 ======================= Grid point 72 (40/126) ======================= q-point: (-0.15 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 0.540 4.454 -11.828) 12.651 2.192 ( 2.809 -2.939 -15.164) 15.700 3.183 ( 9.804 11.111 11.668) 18.861 3.618 ( -0.585 -0.080 10.551) 10.567 4.309 ( -4.160 1.542 -0.245) 4.443 4.322 ( -4.482 0.535 -4.024) 6.047 4.674 ( 8.942 5.499 -0.513) 10.510 5.055 ( -2.924 -3.418 -2.199) 5.006 6.321 ( -0.020 -9.492 -0.386) 9.499 6.594 ( -9.325 -17.634 -1.732) 20.023 7.037 ( 12.476 14.273 -5.617) 19.771 7.308 ( 1.453 8.681 -3.279) 9.393 7.411 ( 5.091 5.825 -3.013) 8.302 7.650 ( -4.048 5.227 1.798) 6.851 8.450 ( 0.916 9.633 15.800) 18.527 8.861 ( -0.123 -2.232 20.373) 20.495 9.568 ( -9.841 5.007 -16.895) 20.183 9.874 ( -2.510 -11.765 -17.129) 20.931 10.229 ( 17.941 14.543 4.393) 23.509 11.109 ( -5.216 -6.014 6.773) 10.452 12.191 ( 6.186 19.173 -0.307) 20.149 12.473 ( -0.442 7.582 0.490) 7.611 16.481 ( 11.826 18.180 -1.147) 21.718 16.882 ( -1.241 9.543 1.415) 9.727 ======================= Grid point 73 (41/126) ======================= q-point: (-0.15 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -4.028 4.028 -10.892) 12.292 2.189 ( 4.037 -4.037 -16.937) 17.874 3.442 ( -2.881 2.881 15.253) 15.788 3.539 ( 2.164 -2.164 13.019) 13.374 4.275 ( -3.212 3.212 -4.707) 6.542 4.281 ( -3.184 3.184 -6.478) 7.890 4.875 ( -1.685 1.685 2.411) 3.389 4.969 ( 3.184 -3.184 -2.105) 4.971 6.213 ( 2.500 -2.500 0.087) 3.537 6.291 ( 6.493 -6.493 -3.793) 9.935 7.389 ( -3.038 3.038 -5.296) 6.820 7.415 ( -2.087 2.087 -5.301) 6.067 7.528 ( -4.187 4.187 0.857) 5.984 7.587 ( -1.692 1.692 -1.338) 2.742 8.576 ( -8.299 8.299 22.245) 25.151 8.827 ( 3.922 -3.922 20.237) 20.984 9.506 ( -6.297 6.297 -20.060) 21.948 9.725 ( 5.003 -5.003 -19.092) 20.361 10.755 ( -0.216 0.216 7.313) 7.320 10.794 ( 1.158 -1.158 3.855) 4.188 12.469 ( -5.331 5.331 1.015) 7.608 12.509 ( -3.079 3.079 -1.086) 4.488 16.840 ( -7.484 7.484 1.635) 10.709 16.902 ( -4.221 4.221 -1.764) 6.225 ======================= Grid point 79 (42/126) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -0.000 -16.197 5.806) 17.206 2.018 ( -0.000 -20.987 -11.647) 24.002 2.547 ( 0.000 7.181 -9.600) 11.988 2.935 ( 0.000 -12.363 -27.875) 30.494 3.697 ( -0.000 -28.013 1.310) 28.044 3.698 ( -0.000 -9.953 5.770) 11.505 4.239 ( -0.000 -22.353 5.392) 22.994 5.459 ( -0.000 -3.264 4.381) 5.463 5.872 ( -0.000 -5.546 9.738) 11.207 6.424 ( -0.000 -15.524 8.467) 17.683 6.592 ( 0.000 2.894 -7.702) 8.228 6.973 ( -0.000 -4.438 -4.572) 6.372 7.595 ( 0.000 3.361 -2.722) 4.325 7.841 ( -0.000 4.669 8.643) 9.824 8.040 ( -0.000 -10.918 -0.081) 10.919 8.298 ( -0.000 -5.965 -2.703) 6.549 9.195 ( 0.000 16.477 9.609) 19.075 9.828 ( -0.000 3.199 4.011) 5.131 9.915 ( 0.000 -7.394 -13.739) 15.603 10.850 ( -0.000 -2.437 17.512) 17.681 11.158 ( 0.000 7.842 -11.361) 13.805 11.284 ( 0.000 2.559 -1.892) 3.183 14.479 ( -0.000 -43.113 -8.637) 43.969 16.032 ( -0.000 -13.524 19.606) 23.818 ======================= Grid point 80 (43/126) ======================= q-point: (-0.34 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 11.395 -11.172 -0.612) 15.969 1.606 ( 2.332 -19.734 -18.721) 27.301 2.684 ( -0.538 -5.644 -25.091) 25.724 2.813 ( 17.830 -3.419 -8.778) 20.166 3.189 ( 3.010 -26.285 -4.908) 26.908 3.603 ( 9.689 -9.726 3.893) 14.270 3.852 ( 4.404 -18.816 7.075) 20.579 5.461 ( 1.850 0.647 8.404) 8.629 5.821 ( 6.248 -6.271 10.122) 13.447 6.098 ( 1.674 -15.816 10.871) 19.264 6.618 ( -2.098 1.583 -9.275) 9.640 6.917 ( 5.542 -6.649 -4.116) 9.585 7.631 ( -2.149 3.613 -1.099) 4.345 7.870 ( -0.889 -2.690 2.913) 4.064 8.017 ( 6.871 1.787 -0.803) 7.145 8.180 ( -0.658 -6.322 -3.023) 7.039 9.398 ( -10.918 14.483 17.750) 25.378 9.775 ( -0.611 -3.654 -15.889) 16.315 10.145 ( 20.231 0.794 -0.646) 20.257 10.812 ( 0.262 -1.323 17.633) 17.684 11.238 ( -3.792 6.767 -9.357) 12.154 11.444 ( 9.652 -4.414 3.005) 11.030 13.776 ( 15.243 -39.032 -11.725) 43.512 15.739 ( 6.632 -19.618 26.998) 34.026 ======================= Grid point 84 (44/126) ======================= q-point: (-0.34 -0.06 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( -2.105 6.153 -11.372) 13.100 2.211 ( 8.247 3.606 12.165) 15.133 2.928 ( 7.299 3.031 -18.489) 20.108 3.294 ( 0.634 4.850 7.629) 9.062 4.146 ( -0.031 6.655 -1.257) 6.773 4.239 ( 0.693 3.580 6.459) 7.418 4.684 ( 5.250 -7.069 -0.825) 8.844 5.332 ( -2.339 -10.281 -1.488) 10.648 6.462 ( 7.813 17.983 -2.086) 19.718 6.798 ( 5.809 -3.441 -5.399) 8.645 6.947 ( 7.536 10.640 2.151) 13.215 7.109 ( -7.467 2.687 0.907) 7.988 7.297 ( -2.449 6.862 -0.839) 7.334 7.416 ( -5.238 -18.139 4.093) 19.319 8.194 ( 3.886 -7.181 0.266) 8.170 8.628 ( -5.025 0.454 8.220) 9.645 9.146 ( 2.896 21.734 1.505) 21.978 9.973 ( 4.425 -2.839 -5.198) 7.393 10.531 ( -3.470 -3.438 -8.125) 9.480 10.911 ( 0.115 41.681 -1.111) 41.696 11.076 ( 1.358 -1.139 7.898) 8.094 11.885 ( -0.240 21.595 0.614) 21.605 15.875 ( 13.186 11.989 -3.519) 18.165 16.399 ( -0.297 8.420 4.215) 9.421 ======================= Grid point 85 (45/126) ======================= q-point: ( 0.66 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -7.088 5.845 -14.124) 16.849 2.448 ( 4.038 4.377 9.215) 10.972 3.082 ( 4.081 2.257 -11.321) 12.244 3.308 ( -4.248 1.296 17.957) 18.498 4.227 ( -5.484 5.882 -6.429) 10.296 4.233 ( -4.791 2.619 -2.435) 5.978 4.690 ( 1.299 0.971 4.700) 4.972 5.170 ( 4.009 -5.863 -1.736) 7.311 6.580 ( -3.227 -14.583 0.231) 14.937 6.837 ( -1.347 5.784 -1.501) 6.125 7.023 ( -3.163 -6.462 0.372) 7.204 7.132 ( -3.635 12.329 -5.002) 13.793 7.288 ( 3.413 10.526 0.726) 11.089 7.473 ( -0.200 8.768 -2.139) 9.027 8.089 ( -3.196 -2.731 5.390) 6.835 8.621 ( 1.945 0.359 7.563) 7.817 9.444 ( -10.341 16.438 -10.161) 21.918 10.073 ( 5.245 -0.952 7.009) 8.806 10.433 ( 6.639 -2.314 -7.721) 10.443 10.995 ( -4.411 -4.494 4.783) 7.907 11.700 ( -1.447 34.887 0.928) 34.929 12.220 ( -2.692 14.943 -1.368) 15.245 16.203 ( -8.160 17.035 1.772) 18.972 16.557 ( -5.150 13.395 -2.353) 14.542 ======================= Grid point 86 (46/126) ======================= q-point: ( 0.66 -0.06 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -7.652 7.652 -14.219) 17.868 2.522 ( -0.601 0.601 5.226) 5.295 3.153 ( -1.370 1.370 -6.355) 6.644 3.261 ( -1.345 1.345 20.622) 20.709 4.177 ( -4.972 4.972 -4.103) 8.141 4.245 ( -6.588 6.588 -9.220) 13.108 4.716 ( -1.772 1.772 6.808) 7.255 5.191 ( 5.779 -5.779 -2.281) 8.485 6.368 ( 4.203 -4.203 0.915) 6.014 6.762 ( 10.782 -10.782 -6.945) 16.755 7.018 ( -13.933 13.933 7.052) 20.928 7.234 ( -9.285 9.285 -3.134) 13.500 7.493 ( -2.139 2.139 -0.657) 3.095 7.514 ( -4.483 4.483 -4.565) 7.813 8.027 ( -3.552 3.552 5.330) 7.324 8.651 ( 2.108 -2.108 7.743) 8.297 9.484 ( -12.581 12.581 -13.148) 22.122 10.073 ( 2.768 -2.768 -0.266) 3.923 10.632 ( 4.934 -4.934 12.903) 14.669 10.803 ( -1.155 1.155 -6.266) 6.475 12.047 ( -14.691 14.691 2.856) 20.972 12.331 ( -7.924 7.924 -3.761) 11.821 16.272 ( -18.756 18.756 4.246) 26.863 16.652 ( -11.324 11.324 -5.609) 16.969 ======================= Grid point 90 (47/126) ======================= q-point: (-0.53 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -0.000 -7.563 -3.239) 8.227 2.407 ( 0.000 6.138 -3.546) 7.088 2.639 ( -0.000 -2.293 -1.950) 3.010 3.384 ( -0.000 2.755 11.460) 11.787 3.896 ( -0.000 -4.100 1.055) 4.233 4.128 ( -0.000 -6.269 -5.898) 8.607 4.994 ( -0.000 -7.839 -2.194) 8.141 5.710 ( -0.000 -4.277 1.733) 4.614 5.926 ( -0.000 -3.722 2.560) 4.517 6.554 ( 0.000 3.224 -1.948) 3.767 6.690 ( -0.000 -5.849 3.952) 7.059 6.957 ( 0.000 2.907 0.139) 2.910 7.581 ( -0.000 0.591 11.067) 11.083 7.837 ( 0.000 -7.862 -11.031) 13.546 8.398 ( -0.000 -5.489 0.836) 5.552 8.482 ( 0.000 0.530 -1.738) 1.817 8.590 ( 0.000 6.401 -0.140) 6.402 9.693 ( -0.000 0.121 1.131) 1.137 10.312 ( 0.000 4.450 -7.612) 8.817 10.625 ( -0.000 -4.474 14.458) 15.134 11.128 ( 0.000 2.043 -7.963) 8.221 11.219 ( 0.000 1.354 -0.420) 1.417 15.710 ( -0.000 -9.103 -0.385) 9.111 16.202 ( -0.000 -5.679 0.823) 5.738 ======================= Grid point 91 (48/126) ======================= q-point: (-0.53 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 4.386 -11.695 -1.078) 12.537 2.393 ( -2.786 -1.363 -12.541) 12.919 2.773 ( 14.007 -2.761 0.351) 14.281 3.321 ( -6.084 -2.084 -2.797) 7.013 3.826 ( 4.599 -10.089 9.732) 14.753 4.000 ( 4.039 -9.372 -0.848) 10.241 4.669 ( -2.251 -17.484 -6.158) 18.673 5.466 ( -5.885 -5.307 4.256) 8.995 6.014 ( 14.412 -8.758 2.400) 17.034 6.488 ( 1.470 -12.302 6.140) 13.828 6.746 ( 6.770 -1.626 -0.981) 7.032 7.068 ( 3.370 2.797 -0.110) 4.381 7.500 ( -8.261 3.718 -0.816) 9.096 7.590 ( -8.182 0.643 3.682) 8.995 8.275 ( -2.765 -7.570 -2.146) 8.340 8.554 ( 11.953 -8.616 2.990) 15.034 8.759 ( -1.561 10.950 -1.731) 11.195 10.049 ( 30.801 0.139 1.105) 30.821 10.269 ( -2.664 0.522 -14.733) 14.981 10.554 ( -0.135 -1.926 18.530) 18.630 11.149 ( -3.012 3.300 -7.321) 8.577 11.471 ( 17.496 0.761 0.087) 17.513 15.387 ( 6.123 -28.598 -5.748) 29.806 16.059 ( 3.368 -12.780 8.659) 15.801 ======================= Grid point 92 (49/126) ======================= q-point: (-0.53 -0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 7.295 -9.845 1.873) 12.395 2.312 ( 4.999 -8.312 -20.383) 22.573 2.953 ( 7.916 -1.450 9.538) 12.480 3.152 ( -2.103 -5.119 -16.001) 16.931 3.713 ( 9.291 -13.190 12.213) 20.235 3.929 ( 4.413 -6.870 6.691) 10.557 4.389 ( 10.256 -18.007 -13.186) 24.562 5.400 ( 1.663 0.330 6.973) 7.176 6.025 ( 9.564 -13.720 2.292) 16.881 6.306 ( 11.481 -16.279 9.531) 22.084 6.732 ( -2.100 -0.839 -7.723) 8.047 7.137 ( 5.368 -3.822 2.388) 7.010 7.517 ( -2.167 5.399 -0.456) 5.836 7.585 ( -7.509 10.523 3.592) 13.418 8.084 ( -5.445 -1.574 -2.837) 6.338 8.544 ( 10.325 -12.472 9.747) 18.899 8.905 ( -0.552 5.115 -8.191) 9.673 10.161 ( -0.069 -2.162 -9.931) 10.164 10.555 ( 5.150 -3.828 14.857) 16.184 10.729 ( 25.667 -3.295 -3.733) 26.146 11.181 ( 0.127 4.793 -6.567) 8.131 11.709 ( 12.910 -8.866 5.903) 16.737 14.991 ( 18.569 -32.502 -9.129) 38.530 15.881 ( 10.889 -17.659 14.534) 25.331 ======================= Grid point 97 (50/126) ======================= q-point: ( 0.47 -0.07 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -11.767 12.124 -8.438) 18.885 2.112 ( -4.611 -0.909 9.989) 11.039 2.779 ( -7.311 2.277 22.882) 24.129 3.243 ( -4.356 7.795 -3.838) 9.720 4.086 ( -7.225 7.763 -4.247) 11.424 4.173 ( -4.933 3.596 -8.304) 10.306 4.524 ( -12.227 -2.052 4.546) 13.205 5.395 ( 3.842 -5.322 1.052) 6.648 6.273 ( -10.590 11.271 0.912) 15.493 6.665 ( -6.949 -1.657 7.387) 10.277 6.739 ( -12.794 8.887 -5.328) 16.464 7.217 ( 1.748 7.481 -2.389) 8.046 7.372 ( 5.484 0.377 2.168) 5.909 7.528 ( 6.403 -13.254 -6.405) 16.053 8.112 ( -3.772 -5.196 -0.549) 6.444 8.743 ( 4.631 1.922 -2.386) 5.553 8.991 ( -10.455 14.575 -11.758) 21.447 9.929 ( -1.364 -0.210 14.479) 14.545 10.616 ( 4.587 3.580 6.786) 8.939 10.893 ( -1.259 26.129 -3.338) 26.372 11.040 ( -2.114 3.677 -4.569) 6.235 11.876 ( -1.535 20.047 -2.436) 20.253 15.465 ( -28.435 14.159 5.615) 32.258 16.334 ( -7.051 7.805 -8.588) 13.579 ======================= Grid point 98 (51/126) ======================= q-point: ( 0.47 -0.07 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( -11.519 11.519 -16.491) 23.181 2.044 ( -6.689 6.689 20.887) 22.929 2.717 ( -3.974 3.974 25.964) 26.566 3.286 ( -5.430 5.430 -8.171) 11.214 4.059 ( -10.060 10.060 -5.540) 15.267 4.175 ( -2.250 2.250 -11.863) 12.282 4.385 ( -11.165 11.165 10.622) 19.030 5.416 ( 4.600 -4.600 1.838) 6.761 6.228 ( -9.973 9.973 -0.589) 14.117 6.551 ( -0.498 0.498 7.951) 7.982 6.726 ( -14.762 14.762 -6.189) 21.775 7.302 ( -1.251 1.251 -3.298) 3.743 7.437 ( 3.204 -3.204 4.499) 6.385 7.469 ( 6.548 -6.548 -2.284) 9.538 8.037 ( -0.053 0.053 -6.393) 6.393 8.804 ( 3.850 -3.850 -3.253) 6.342 9.010 ( -17.113 17.113 -10.480) 26.372 9.934 ( -1.753 1.753 14.783) 14.990 10.672 ( 7.570 -7.570 13.508) 17.236 10.943 ( -2.956 2.956 -16.199) 16.730 11.311 ( -17.927 17.927 4.462) 25.742 12.065 ( -10.186 10.186 -5.518) 15.426 15.299 ( -26.748 26.748 5.692) 38.254 16.336 ( -11.167 11.167 -10.300) 18.854 ======================= Grid point 101 (52/126) ======================= q-point: ( 0.28 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 0.000 14.074 -15.547) 20.971 2.254 ( 0.000 18.528 4.901) 19.165 2.291 ( -0.000 -0.903 6.324) 6.388 2.681 ( -0.000 10.120 24.970) 26.943 3.924 ( 0.000 5.064 -2.782) 5.778 4.180 ( 0.000 19.301 -1.003) 19.327 4.748 ( 0.000 17.701 -6.947) 19.015 5.508 ( -0.000 3.210 4.405) 5.450 6.078 ( 0.000 -1.837 -6.561) 6.813 6.433 ( -0.000 1.522 5.819) 6.015 6.693 ( 0.000 6.807 0.369) 6.817 6.989 ( 0.000 0.724 0.056) 0.726 7.443 ( -0.000 -5.178 4.238) 6.692 8.113 ( 0.000 6.383 -16.389) 17.588 8.255 ( 0.000 10.845 -0.204) 10.847 8.369 ( 0.000 4.811 1.313) 4.987 8.929 ( -0.000 -16.772 3.362) 17.106 9.803 ( -0.000 -4.494 -1.530) 4.747 9.998 ( 0.000 7.628 -4.654) 8.936 10.690 ( -0.000 -9.673 14.597) 17.511 11.197 ( 0.000 3.648 -8.811) 9.536 11.220 ( -0.000 -1.434 0.733) 1.610 15.099 ( 0.000 32.875 4.685) 33.207 16.392 ( 0.000 0.400 -7.663) 7.673 ======================= Grid point 102 (53/126) ======================= q-point: ( 0.28 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -4.408 0.501 -5.462) 7.037 2.322 ( 0.656 7.029 -2.896) 7.630 2.588 ( 3.512 11.503 9.176) 15.128 3.024 ( 15.116 6.403 12.923) 20.893 4.022 ( 5.578 -2.050 -1.388) 6.103 4.346 ( -1.647 0.555 -5.352) 5.627 4.900 ( -10.034 7.959 -4.179) 13.472 5.475 ( -10.765 1.053 5.806) 12.276 6.155 ( 13.123 1.236 -1.301) 13.245 6.602 ( 8.842 5.952 3.152) 11.115 6.796 ( 5.425 -0.824 0.944) 5.568 7.034 ( 6.740 -3.594 -0.891) 7.690 7.300 ( -6.628 -1.299 4.068) 7.884 7.908 ( -21.768 -6.111 -7.390) 23.787 8.306 ( -6.380 5.744 0.618) 8.607 8.670 ( 13.773 6.821 -5.446) 16.305 8.820 ( 14.268 -13.162 -1.704) 19.486 10.051 ( -0.456 9.366 -1.326) 9.471 10.064 ( 23.296 1.752 -0.544) 23.368 10.472 ( -3.952 -7.514 13.363) 15.832 11.246 ( -0.021 1.126 -7.483) 7.568 11.458 ( 21.464 -0.567 0.051) 21.471 15.631 ( 6.228 15.695 3.549) 17.254 16.383 ( 2.306 -3.673 -4.162) 6.011 ======================= Grid point 103 (54/126) ======================= q-point: ( 0.28 -0.08 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -1.088 -4.055 -3.222) 5.292 2.405 ( -3.246 4.237 13.217) 14.254 2.909 ( 10.436 6.425 -7.030) 14.129 3.378 ( 12.843 0.835 1.393) 12.945 3.988 ( 4.368 -11.298 2.820) 12.437 4.223 ( -2.503 -7.642 -0.927) 8.094 4.827 ( -4.943 3.467 -5.797) 8.370 5.252 ( -8.911 -0.128 4.854) 10.148 6.519 ( 19.009 -2.336 -0.626) 19.162 6.740 ( -1.854 -7.762 5.466) 9.673 6.853 ( 9.485 -2.099 1.228) 9.792 7.114 ( 7.163 -0.819 0.323) 7.217 7.299 ( -1.315 4.736 -0.445) 4.935 7.343 ( -16.187 -4.206 -0.004) 16.725 8.267 ( -4.542 0.049 -2.889) 5.383 8.722 ( 5.472 -9.483 -4.812) 11.959 9.064 ( 13.687 -0.179 -3.265) 14.072 10.202 ( -7.447 -0.649 5.952) 9.556 10.249 ( 0.684 11.656 4.121) 12.382 10.871 ( 43.809 -2.534 0.160) 43.883 11.225 ( -0.065 -0.898 -5.856) 5.925 11.857 ( 20.287 -2.396 0.604) 20.437 15.925 ( 12.804 -4.037 0.748) 13.446 16.332 ( 7.457 -11.248 -0.511) 13.505 ======================= Grid point 104 (55/126) ======================= q-point: (-0.72 -0.08 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 2.817 -4.929 -3.366) 6.600 2.400 ( -3.551 2.946 19.481) 20.020 3.137 ( 9.891 -4.433 -15.023) 18.525 3.546 ( 4.854 0.001 -11.389) 12.380 3.866 ( 8.760 -11.932 12.569) 19.419 4.027 ( 0.669 -8.583 4.861) 9.887 4.838 ( 0.949 0.008 -9.458) 9.506 5.191 ( -3.227 4.116 7.078) 8.801 6.480 ( -1.115 -8.578 -1.619) 8.801 6.657 ( 5.761 -8.390 8.270) 13.114 6.921 ( 7.599 -6.639 -6.508) 12.008 7.125 ( -1.990 2.414 2.471) 3.987 7.291 ( 7.136 2.496 3.423) 8.299 7.416 ( 0.000 0.463 2.738) 2.777 8.182 ( 1.335 -4.159 -11.940) 12.714 8.656 ( 6.661 -8.873 5.838) 12.537 9.251 ( 6.050 -0.123 -10.192) 11.853 9.997 ( -5.907 -1.607 16.277) 17.390 10.615 ( 8.170 11.382 -4.213) 14.631 10.974 ( -6.214 -6.946 -4.180) 10.214 11.683 ( 30.325 -3.830 -2.929) 30.706 12.055 ( 12.057 -10.599 3.570) 16.445 15.992 ( 19.064 -19.072 -5.460) 27.514 16.271 ( 14.367 -16.114 6.649) 22.589 ======================= Grid point 110 (56/126) ======================= q-point: ( 0.28 -0.08 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -10.692 10.692 15.077) 21.353 1.612 ( -19.575 19.575 -5.417) 28.208 2.238 ( 2.347 -2.347 16.515) 16.846 3.066 ( -7.085 7.085 0.742) 10.047 3.246 ( -30.492 30.492 13.466) 45.176 3.828 ( -9.098 9.098 -1.551) 12.960 4.156 ( -11.549 11.549 -7.646) 18.034 5.509 ( 3.882 -3.882 0.673) 5.531 6.073 ( -4.166 4.166 -6.937) 9.101 6.381 ( -9.819 9.819 -6.729) 15.430 6.411 ( 1.957 -1.957 8.172) 8.628 7.026 ( -10.052 10.052 1.230) 14.269 7.554 ( 4.325 -4.325 1.135) 6.221 7.843 ( 6.211 -6.211 -1.663) 8.940 8.126 ( 0.187 -0.187 -3.035) 3.046 8.231 ( -15.257 15.257 3.101) 21.798 9.529 ( 13.063 -13.063 -19.813) 27.089 9.534 ( -5.038 5.038 12.319) 14.231 10.419 ( -10.785 10.785 3.331) 15.612 10.925 ( 5.512 -5.512 12.095) 14.389 11.094 ( -2.377 2.377 -10.363) 10.894 11.756 ( -10.369 10.369 -4.206) 15.255 14.073 ( -31.385 31.385 5.260) 44.696 16.271 ( -4.071 4.071 -16.246) 17.236 ======================= Grid point 112 (57/126) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 0.000 28.912 -0.000) 28.912 1.236 ( 0.000 29.999 -0.000) 29.999 1.925 ( 0.000 30.683 -0.000) 30.683 2.217 ( -0.000 -2.472 0.000) 2.472 3.041 ( 0.000 21.757 -0.000) 21.757 3.616 ( 0.000 10.432 -0.000) 10.432 3.940 ( 0.000 24.225 -0.000) 24.225 5.638 ( -0.000 -6.886 0.000) 6.886 6.078 ( 0.000 8.187 -0.000) 8.187 6.217 ( 0.000 14.221 -0.000) 14.221 6.362 ( -0.000 -3.695 0.000) 3.695 6.795 ( 0.000 8.898 -0.000) 8.898 7.630 ( -0.000 -4.063 0.000) 4.063 7.852 ( 0.000 7.926 -0.000) 7.926 8.131 ( 0.000 5.351 -0.000) 5.351 8.175 ( -0.000 -1.431 0.000) 1.431 9.105 ( 0.000 0.270 -0.000) 0.270 9.984 ( -0.000 -3.272 0.000) 3.272 10.330 ( -0.000 -17.930 0.000) 17.930 10.889 ( -0.000 -8.818 0.000) 8.818 11.139 ( 0.000 3.000 -0.000) 3.000 11.277 ( -0.000 -1.588 0.000) 1.588 13.384 ( 0.000 49.762 -0.000) 49.762 16.549 ( -0.000 -2.594 0.000) 2.594 ======================= Grid point 113 (58/126) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -10.042 21.234 -0.000) 23.489 1.762 ( 9.700 24.325 -0.000) 26.188 2.169 ( -2.409 1.006 -0.000) 2.611 2.628 ( 27.855 7.956 0.000) 28.969 3.640 ( 2.969 33.848 -0.000) 33.978 3.881 ( 6.491 9.220 -0.000) 11.275 4.418 ( 0.747 20.044 -0.000) 20.058 5.476 ( -3.836 -5.670 0.000) 6.846 6.258 ( 1.901 9.021 -0.000) 9.219 6.268 ( -0.539 -4.982 0.000) 5.011 6.510 ( 3.368 11.093 -0.000) 11.593 7.016 ( 7.926 6.713 0.000) 10.387 7.507 ( -2.575 -6.415 0.000) 6.912 8.051 ( -15.783 2.063 -0.000) 15.917 8.089 ( 3.919 4.174 -0.000) 5.725 8.269 ( 9.702 11.562 -0.000) 15.094 9.245 ( 13.626 -3.621 0.000) 14.099 9.890 ( -17.479 -4.351 -0.000) 18.012 10.128 ( 20.683 -1.437 0.000) 20.733 10.666 ( -2.551 -10.801 0.000) 11.098 11.220 ( 1.150 3.866 -0.000) 4.034 11.505 ( 21.695 -1.333 0.000) 21.736 14.396 ( 10.320 42.735 -0.000) 43.964 16.473 ( -2.158 -0.245 -0.000) 2.172 ======================= Grid point 114 (59/126) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( -5.002 11.973 -0.000) 12.976 2.090 ( -3.153 2.644 -0.000) 4.115 2.470 ( 14.477 18.080 -0.000) 23.162 3.216 ( 20.466 5.149 0.000) 21.104 4.173 ( 8.706 4.891 0.000) 9.986 4.208 ( 2.871 14.206 -0.000) 14.494 4.613 ( -6.507 6.635 -0.000) 9.293 5.284 ( -6.535 -3.976 -0.000) 7.649 6.290 ( 7.087 4.675 0.000) 8.490 6.463 ( -1.027 9.761 -0.000) 9.815 6.821 ( 9.763 9.198 0.000) 13.414 7.295 ( 11.762 0.533 0.000) 11.774 7.302 ( -3.818 -6.858 0.000) 7.849 7.627 ( -22.172 -6.573 -0.000) 23.126 8.209 ( 4.693 3.043 0.000) 5.593 8.828 ( 15.560 11.823 0.000) 19.543 9.353 ( 10.753 -11.023 0.000) 15.399 9.658 ( -8.462 10.143 -0.000) 13.210 10.269 ( -8.797 -6.335 -0.000) 10.841 10.849 ( 37.900 2.759 0.000) 38.001 11.300 ( 0.383 1.812 -0.000) 1.852 11.920 ( 21.783 -0.782 0.000) 21.797 15.350 ( 15.814 29.660 -0.000) 33.613 16.518 ( 5.227 1.730 0.000) 5.505 ======================= Grid point 115 (60/126) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -1.226 6.290 -0.000) 6.409 2.058 ( -2.435 0.232 -0.000) 2.446 3.062 ( 14.019 13.849 0.000) 19.706 3.593 ( 10.702 2.281 0.000) 10.942 4.277 ( 4.007 -9.800 0.000) 10.588 4.279 ( -1.247 -4.586 0.000) 4.752 4.635 ( -2.053 10.592 -0.000) 10.790 5.103 ( -5.011 -2.143 -0.000) 5.450 6.513 ( -9.816 4.377 -0.000) 10.747 6.696 ( 13.720 10.947 0.000) 17.552 6.988 ( -22.355 -8.282 -0.000) 23.840 7.105 ( 9.223 -1.179 0.000) 9.298 7.274 ( 5.249 5.477 -0.000) 7.586 7.500 ( 11.333 -5.823 0.000) 12.742 8.394 ( 10.292 1.093 0.000) 10.350 9.143 ( 3.391 5.948 -0.000) 6.847 9.228 ( 6.116 -18.062 0.000) 19.070 9.942 ( -13.632 -3.767 -0.000) 14.143 10.016 ( 10.556 19.370 -0.000) 22.059 11.265 ( -3.407 -3.169 -0.000) 4.653 11.673 ( 34.834 4.740 0.000) 35.155 12.258 ( 15.431 -2.046 0.000) 15.566 16.104 ( 18.684 13.942 0.000) 23.313 16.682 ( 11.491 -3.369 0.000) 11.975 ======================= Grid point 116 (61/126) ======================= q-point: ( 0.09 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 0.552 2.893 -0.000) 2.946 2.010 ( -1.825 -0.937 -0.000) 2.051 3.500 ( 9.032 8.094 0.000) 12.128 3.692 ( 0.543 -3.145 0.000) 3.192 4.129 ( 4.609 -9.903 0.000) 10.923 4.138 ( 2.422 -8.263 0.000) 8.611 4.859 ( 2.708 8.902 -0.000) 9.305 5.011 ( -3.623 -0.724 -0.000) 3.695 6.353 ( -9.910 4.079 -0.000) 10.717 6.452 ( -15.187 -2.477 -0.000) 15.387 7.171 ( 11.079 6.712 0.000) 12.954 7.286 ( 10.111 -2.487 0.000) 10.412 7.427 ( 3.566 -0.050 0.000) 3.567 7.519 ( 6.102 -9.757 0.000) 11.508 8.643 ( 15.913 -1.269 0.000) 15.963 8.945 ( 2.883 -19.176 0.000) 19.391 9.338 ( 1.987 10.315 -0.000) 10.505 9.617 ( -13.650 -2.641 -0.000) 13.903 10.591 ( 12.731 14.963 -0.000) 19.646 11.032 ( -8.982 -8.851 -0.000) 12.610 12.242 ( 19.238 -0.509 0.000) 19.245 12.402 ( 7.908 -7.120 0.000) 10.641 16.581 ( 17.939 -0.956 0.000) 17.965 16.756 ( 10.456 -12.250 0.000) 16.105 ======================= Grid point 123 (62/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 0.000 0.000 -28.260) 28.260 0.519 ( 0.000 0.000 -28.260) 28.260 0.769 ( 0.000 0.000 -41.776) 41.776 2.814 ( 0.000 0.000 -4.190) 4.190 3.293 ( -0.000 -0.000 3.501) 3.501 3.338 ( -0.000 -0.000 3.456) 3.456 3.338 ( -0.000 -0.000 3.456) 3.456 5.761 ( -0.000 -0.000 7.019) 7.019 5.780 ( -0.000 -0.000 9.766) 9.766 5.780 ( -0.000 -0.000 9.766) 9.766 6.521 ( 0.000 0.000 -8.290) 8.290 6.521 ( 0.000 0.000 -8.290) 8.290 7.704 ( -0.000 -0.000 0.098) 0.098 7.704 ( -0.000 -0.000 0.098) 0.098 8.037 ( 0.000 0.000 -1.743) 1.743 8.037 ( 0.000 0.000 -1.743) 1.743 10.016 ( -0.000 -0.000 3.527) 3.527 10.016 ( -0.000 -0.000 3.527) 3.527 10.654 ( -0.000 -0.000 32.450) 32.450 10.995 ( -0.000 -0.000 9.609) 9.609 11.328 ( 0.000 0.000 -1.982) 1.982 11.328 ( 0.000 0.000 -1.982) 1.982 12.138 ( 0.000 0.000 -29.782) 29.782 14.729 ( -0.000 -0.000 4.193) 4.193 ======================= Grid point 126 (63/126) ======================= q-point: (-0.10 -0.10 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 6.932 6.932 -14.484) 17.490 2.166 ( 0.941 0.941 -4.457) 4.652 2.360 ( 16.559 16.559 -1.986) 23.501 3.369 ( 7.916 7.916 1.984) 11.369 4.110 ( 11.670 11.670 -0.363) 16.507 4.213 ( 11.639 11.639 -6.756) 17.793 4.400 ( 1.434 1.434 11.590) 11.767 5.336 ( -5.283 -5.283 -5.944) 9.547 6.255 ( 6.986 6.986 2.438) 10.176 6.419 ( 2.004 2.004 -6.532) 7.120 6.806 ( 12.485 12.485 2.786) 17.875 7.346 ( -0.097 -0.097 1.514) 1.520 7.358 ( -5.112 -5.112 -3.494) 8.029 7.501 ( -5.023 -5.023 1.204) 7.205 8.178 ( 3.339 3.339 7.613) 8.958 8.845 ( 9.893 9.893 1.803) 14.106 9.277 ( 4.803 4.803 16.271) 17.632 9.690 ( 2.281 2.281 -10.971) 11.436 10.401 ( -9.930 -9.930 -15.280) 20.753 11.186 ( 1.809 1.809 9.845) 10.172 11.249 ( 19.455 19.455 -2.373) 27.616 12.141 ( 9.144 9.144 2.836) 13.238 15.219 ( 27.801 27.801 -3.105) 39.439 16.492 ( 7.821 7.821 6.428) 12.794 ======================= Grid point 127 (64/126) ======================= q-point: (-0.10 -0.10 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 4.539 4.539 -14.339) 15.710 2.170 ( -0.209 -0.209 -12.566) 12.570 2.958 ( 13.449 13.449 9.099) 21.085 3.596 ( 3.033 3.033 7.207) 8.386 4.360 ( 0.979 0.979 -2.251) 2.643 4.365 ( -1.789 -1.789 6.631) 7.098 4.513 ( 7.058 7.058 -3.090) 10.448 5.132 ( -4.713 -4.713 -4.628) 8.114 6.351 ( -3.076 -3.076 -0.226) 4.355 6.768 ( 14.753 14.753 -5.082) 21.473 6.839 ( -15.694 -15.694 -0.523) 22.201 7.263 ( 9.686 9.686 -1.646) 13.796 7.272 ( 1.860 1.860 -4.878) 5.542 7.657 ( 3.547 3.547 2.569) 5.635 8.371 ( 6.274 6.274 13.166) 15.877 8.882 ( -1.698 -1.698 17.471) 17.636 9.697 ( -1.561 -1.561 -12.424) 12.619 9.871 ( 18.499 18.499 5.379) 26.709 9.991 ( -10.278 -10.278 -19.022) 23.940 11.182 ( -2.566 -2.566 7.889) 8.684 11.979 ( 16.532 16.532 -0.912) 23.398 12.427 ( 5.541 5.541 1.362) 7.954 16.157 ( 20.716 20.716 -1.808) 29.352 16.814 ( 7.686 7.686 2.701) 11.200 ======================= Grid point 128 (65/126) ======================= q-point: (-0.10 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 2.724 2.724 -14.357) 14.865 2.142 ( -1.299 -1.299 -13.974) 14.094 3.366 ( 7.881 7.881 13.168) 17.252 3.579 ( -3.403 -3.403 13.239) 14.087 4.317 ( -0.733 -0.733 -2.796) 2.982 4.320 ( -1.111 -1.111 -5.053) 5.292 4.800 ( 6.945 6.945 -0.582) 9.839 4.992 ( -3.298 -3.298 -0.919) 4.754 6.203 ( -2.263 -2.263 -0.980) 3.347 6.327 ( -9.327 -9.327 -1.858) 13.321 7.278 ( 10.164 10.164 -6.451) 15.755 7.466 ( 6.695 6.695 -1.491) 9.584 7.470 ( 0.418 0.418 -4.984) 5.018 7.671 ( -2.936 -2.936 1.501) 4.415 8.617 ( 6.051 6.051 19.334) 21.143 8.798 ( -3.179 -3.179 22.929) 23.366 9.625 ( -1.235 -1.235 -17.372) 17.460 9.683 ( -4.973 -4.973 -22.108) 23.200 10.516 ( 14.636 14.636 5.425) 21.398 10.967 ( -8.753 -8.753 6.253) 13.868 12.435 ( 7.126 7.126 -0.217) 10.079 12.550 ( 0.590 0.590 0.324) 0.895 16.770 ( 10.935 10.935 -0.668) 15.479 16.979 ( -0.059 -0.059 0.743) 0.748 ======================= Grid point 134 (66/126) ======================= q-point: (-0.29 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.000 -11.139 -4.637) 12.065 1.592 ( -0.000 -22.691 -16.204) 27.883 2.566 ( -0.000 -24.511 -24.881) 34.926 2.733 ( 0.000 7.004 -14.527) 16.127 3.184 ( -0.000 -19.119 -3.620) 19.459 3.495 ( -0.000 -10.645 6.385) 12.413 3.811 ( -0.000 -21.947 5.699) 22.675 5.441 ( -0.000 1.059 10.491) 10.544 5.750 ( -0.000 -6.816 10.874) 12.833 6.094 ( -0.000 -17.890 10.851) 20.924 6.642 ( 0.000 2.145 -8.503) 8.770 6.859 ( -0.000 -6.861 -6.099) 9.180 7.656 ( 0.000 2.743 -0.981) 2.913 7.855 ( -0.000 -8.042 -0.124) 8.043 7.964 ( 0.000 6.742 2.769) 7.289 8.188 ( -0.000 -5.191 -2.926) 5.959 9.532 ( 0.000 19.131 14.065) 23.745 9.805 ( 0.000 -3.113 -14.025) 14.367 9.882 ( -0.000 2.399 4.960) 5.510 10.812 ( -0.000 -1.257 17.478) 17.523 11.285 ( 0.000 4.499 -8.099) 9.265 11.330 ( 0.000 2.167 -2.462) 3.280 13.630 ( -0.000 -43.183 -12.326) 44.908 15.675 ( -0.000 -24.668 29.293) 38.296 ======================= Grid point 135 (67/126) ======================= q-point: (-0.29 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 5.416 -5.416 -12.619) 14.761 1.283 ( 11.575 -11.575 -23.138) 28.343 2.239 ( 28.712 -28.712 -26.515) 48.496 2.918 ( 1.773 -1.773 -1.774) 3.072 2.942 ( -6.902 6.902 -11.748) 15.274 3.441 ( 7.772 -7.772 4.197) 11.765 3.534 ( 12.338 -12.338 6.486) 18.615 5.475 ( -0.646 0.646 12.506) 12.539 5.718 ( 5.436 -5.436 11.286) 13.656 5.839 ( 8.990 -8.990 11.717) 17.290 6.651 ( -1.654 1.654 -8.899) 9.201 6.796 ( 5.392 -5.392 -6.665) 10.128 7.681 ( -1.566 1.566 -0.651) 2.309 7.778 ( 4.141 -4.141 0.670) 5.895 8.072 ( -0.233 0.233 -3.307) 3.324 8.104 ( 0.690 -0.690 -0.878) 1.313 9.672 ( -13.100 13.100 22.507) 29.151 9.764 ( -2.897 2.897 -13.102) 13.727 10.117 ( 5.199 -5.199 1.684) 7.543 10.795 ( 0.720 -0.720 17.657) 17.686 11.336 ( -3.032 3.032 -6.930) 8.149 11.344 ( 3.615 -3.615 2.109) 5.531 13.164 ( 23.094 -23.094 -18.083) 37.331 15.325 ( 21.504 -21.504 30.088) 42.781 ======================= Grid point 139 (68/126) ======================= q-point: (-0.29 -0.11 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( -2.767 4.581 -15.251) 16.163 2.330 ( 7.945 6.056 8.370) 13.033 2.970 ( 7.152 2.947 -14.484) 16.420 3.369 ( -1.650 1.816 14.910) 15.111 4.245 ( 1.309 3.818 0.336) 4.050 4.318 ( -1.147 3.909 2.051) 4.561 4.624 ( 4.792 0.976 -2.139) 5.338 5.177 ( -4.514 -6.001 -1.100) 7.589 6.563 ( 4.450 -13.588 -1.530) 14.380 6.810 ( 6.980 13.933 -3.854) 16.053 7.008 ( -2.090 -15.981 -1.038) 16.150 7.195 ( 4.811 12.940 -0.220) 13.807 7.276 ( -5.351 7.682 -0.079) 9.362 7.481 ( -0.745 9.317 -0.308) 9.351 8.112 ( 1.085 -0.474 7.316) 7.411 8.624 ( -2.538 -1.038 8.381) 8.819 9.552 ( 1.847 19.917 -0.855) 20.021 9.953 ( 4.360 0.214 -2.909) 5.246 10.397 ( -2.567 -7.849 -11.742) 14.355 11.038 ( 0.005 -3.061 8.565) 9.096 11.685 ( 3.098 34.838 -0.689) 34.982 12.242 ( 0.347 15.141 0.982) 15.177 16.162 ( 11.847 17.425 -2.560) 21.226 16.610 ( 0.208 12.951 3.197) 13.342 ======================= Grid point 140 (69/126) ======================= q-point: ( 0.71 -0.11 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( -5.918 6.528 -14.961) 17.362 2.495 ( 3.389 0.420 -1.044) 3.571 3.139 ( 3.027 3.476 -0.631) 4.652 3.302 ( -3.016 -1.743 17.303) 17.651 4.279 ( -4.815 3.110 -2.477) 6.245 4.333 ( -2.416 4.028 -5.605) 7.313 4.746 ( -0.651 4.387 3.449) 5.619 5.081 ( 4.322 -4.133 -1.301) 6.120 6.330 ( 0.201 -10.155 0.189) 10.159 6.595 ( 4.885 -16.134 -3.391) 17.195 7.227 ( -5.370 13.870 2.747) 15.124 7.364 ( -3.297 10.781 -6.852) 13.193 7.480 ( 0.649 8.557 0.089) 8.582 7.592 ( -2.122 3.272 -2.865) 4.839 8.119 ( -5.018 5.195 8.406) 11.082 8.597 ( 2.909 -3.078 10.305) 11.142 9.700 ( -9.916 10.167 -16.354) 21.660 10.032 ( 1.546 -3.269 -0.124) 3.618 10.460 ( 10.734 5.285 4.975) 12.957 10.881 ( -4.745 -7.349 2.508) 9.100 12.215 ( -3.594 19.059 0.991) 19.420 12.437 ( -3.299 7.844 -1.358) 8.617 16.543 ( -7.460 17.268 1.823) 18.898 16.804 ( -4.765 10.905 -2.289) 12.119 ======================= Grid point 145 (70/126) ======================= q-point: (-0.48 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -0.000 -11.824 -5.128) 12.888 2.509 ( -0.000 -10.996 -7.144) 13.113 2.538 ( 0.000 6.970 -4.481) 8.286 3.398 ( -0.000 -1.368 1.662) 2.153 3.775 ( -0.000 -8.463 4.296) 9.491 3.952 ( -0.000 -12.579 -0.261) 12.581 4.699 ( -0.000 -21.778 -4.485) 22.235 5.554 ( -0.000 -10.874 2.703) 11.205 5.836 ( -0.000 -5.574 5.713) 7.981 6.515 ( -0.000 -12.488 9.517) 15.701 6.630 ( 0.000 4.368 -4.226) 6.078 7.038 ( 0.000 3.971 -0.813) 4.053 7.600 ( -0.000 1.776 5.620) 5.894 7.695 ( -0.000 -4.310 -3.595) 5.612 8.246 ( -0.000 -9.931 0.253) 9.934 8.447 ( -0.000 -3.822 -2.537) 4.588 8.789 ( 0.000 12.685 1.514) 12.775 9.712 ( -0.000 1.721 2.935) 3.402 10.327 ( 0.000 -2.975 -15.317) 15.603 10.561 ( -0.000 -2.653 18.672) 18.860 11.193 ( 0.000 5.164 -7.253) 8.903 11.260 ( 0.000 2.773 -1.169) 3.009 15.330 ( -0.000 -29.379 -5.517) 29.893 16.030 ( -0.000 -12.931 8.661) 15.564 ======================= Grid point 146 (71/126) ======================= q-point: (-0.48 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 4.602 -9.686 -6.538) 12.560 2.247 ( 1.622 -12.945 -16.273) 20.857 2.774 ( 9.524 2.644 1.432) 9.987 3.243 ( -6.733 -5.925 -11.145) 14.306 3.578 ( 4.038 -16.186 12.210) 20.673 3.793 ( 9.983 -11.890 0.428) 15.531 4.248 ( 3.733 -24.975 -7.956) 26.476 5.357 ( 1.734 -5.786 8.149) 10.143 5.827 ( 10.150 -10.042 6.110) 15.531 6.207 ( 0.090 -16.664 11.077) 20.010 6.739 ( 1.617 0.960 -5.597) 5.904 7.067 ( 1.588 -2.740 -2.216) 3.865 7.576 ( -3.904 4.442 -1.370) 6.070 7.697 ( -4.371 8.903 3.965) 10.681 8.118 ( 3.574 -8.035 -0.802) 8.831 8.383 ( 4.447 -8.778 -0.626) 9.860 8.972 ( -5.203 10.900 1.500) 12.171 10.042 ( 22.462 -1.151 -0.571) 22.498 10.243 ( 5.934 -2.113 -10.843) 12.540 10.510 ( 1.159 -2.724 15.345) 15.628 11.244 ( -3.770 6.030 -5.373) 8.913 11.468 ( 11.442 -1.708 1.066) 11.618 14.728 ( 8.951 -38.288 -9.346) 40.416 15.736 ( 4.456 -20.656 16.231) 26.646 ======================= Grid point 147 (72/126) ======================= q-point: (-0.48 -0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 6.033 -6.033 -5.015) 9.897 2.123 ( 10.163 -10.163 -22.303) 26.533 2.930 ( 2.484 -2.484 12.936) 13.404 3.069 ( 1.772 -1.772 -19.006) 19.171 3.444 ( 14.591 -14.591 8.319) 22.248 3.798 ( 7.472 -7.472 8.690) 13.681 4.009 ( 19.309 -19.309 -16.484) 31.897 5.359 ( 4.681 -4.681 11.224) 13.030 5.809 ( 8.709 -8.709 5.838) 13.630 6.019 ( 12.466 -12.466 10.995) 20.777 6.745 ( -1.592 1.592 -8.509) 8.802 7.051 ( 4.472 -4.472 0.396) 6.337 7.603 ( -3.554 3.554 -1.349) 5.205 7.755 ( -6.019 6.019 2.806) 8.962 8.099 ( -2.188 2.188 -1.806) 3.582 8.303 ( 10.863 -10.863 2.616) 15.584 9.023 ( -6.951 6.951 -1.265) 9.911 10.108 ( 3.310 -3.310 -12.800) 13.630 10.477 ( 3.462 -3.462 18.850) 19.475 10.567 ( 15.071 -15.071 -4.273) 21.738 11.281 ( -4.992 4.992 -5.061) 8.687 11.516 ( 9.477 -9.477 7.375) 15.298 14.408 ( 26.612 -26.612 -12.414) 39.629 15.544 ( 16.307 -16.307 19.640) 30.291 ======================= Grid point 152 (73/126) ======================= q-point: ( 0.52 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( -4.040 4.421 7.032) 9.236 2.158 ( -8.986 8.585 -1.385) 12.504 2.828 ( -7.180 3.895 20.690) 22.244 3.362 ( -2.363 3.926 -11.397) 12.283 4.208 ( -2.442 3.187 -6.789) 7.888 4.245 ( -7.627 5.810 -5.930) 11.273 4.539 ( -4.964 2.806 7.361) 9.311 5.299 ( 7.062 -4.938 1.835) 8.810 6.431 ( -9.508 -0.284 1.333) 9.605 6.628 ( -8.155 7.420 7.148) 13.140 6.991 ( -11.530 11.482 -4.955) 17.010 7.166 ( 8.820 -11.510 -0.238) 14.503 7.375 ( 4.147 -0.208 4.308) 5.983 7.474 ( -2.002 7.895 -2.701) 8.580 8.067 ( -2.692 0.633 -8.266) 8.716 8.704 ( 5.258 -3.232 -7.213) 9.493 9.353 ( -16.324 20.068 -8.080) 27.101 9.941 ( 0.850 0.709 13.420) 13.465 10.507 ( 8.201 -8.625 13.710) 18.155 11.005 ( -2.974 -0.316 -12.822) 13.166 11.571 ( -9.291 29.691 2.477) 31.209 12.201 ( -4.252 13.486 -3.375) 14.537 15.803 ( -24.146 20.462 4.353) 31.948 16.530 ( -7.950 11.978 -6.642) 15.836 ======================= Grid point 156 (74/126) ======================= q-point: ( 0.33 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 0.000 1.063 -13.972) 14.013 2.326 ( 0.000 5.254 0.046) 5.254 2.537 ( 0.000 10.806 2.445) 11.080 2.867 ( -0.000 9.200 25.743) 27.337 3.964 ( 0.000 -0.956 -1.763) 2.006 4.363 ( 0.000 1.060 -6.577) 6.662 5.015 ( 0.000 8.930 -4.136) 9.841 5.608 ( 0.000 5.650 6.286) 8.451 6.003 ( -0.000 -5.443 -1.228) 5.580 6.490 ( 0.000 4.194 1.116) 4.340 6.741 ( -0.000 -2.057 0.411) 2.097 6.968 ( -0.000 -2.159 -0.385) 2.193 7.381 ( -0.000 -0.693 7.247) 7.280 8.215 ( 0.000 -0.358 -17.580) 17.584 8.423 ( 0.000 2.542 0.278) 2.557 8.433 ( 0.000 5.102 0.039) 5.102 8.622 ( -0.000 -10.551 3.144) 11.009 9.723 ( -0.000 -3.584 -0.429) 3.609 10.183 ( 0.000 11.074 -2.826) 11.429 10.525 ( -0.000 -7.467 13.068) 15.051 11.206 ( -0.000 0.073 0.220) 0.231 11.247 ( 0.000 1.470 -7.417) 7.562 15.573 ( 0.000 15.883 3.913) 16.358 16.364 ( -0.000 -3.881 -4.559) 5.988 ======================= Grid point 157 (75/126) ======================= q-point: ( 0.33 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( -3.393 -5.210 -9.908) 11.697 2.443 ( -0.620 5.295 3.228) 6.232 2.743 ( 6.951 3.908 0.314) 7.980 3.131 ( 10.615 5.030 13.306) 17.749 3.918 ( 2.873 -8.655 0.785) 9.153 4.267 ( -1.819 -7.704 -5.860) 9.849 4.957 ( -7.559 -2.308 -4.754) 9.223 5.460 ( -12.352 -2.937 5.765) 13.944 6.144 ( 19.028 -4.051 -0.686) 19.467 6.651 ( 6.147 -10.857 1.909) 12.622 6.704 ( 7.848 2.305 3.240) 8.797 6.996 ( 4.242 0.925 0.106) 4.343 7.353 ( -5.260 5.797 3.039) 8.397 7.734 ( -20.138 -10.402 -3.317) 22.907 8.390 ( -6.768 1.726 -0.401) 6.996 8.587 ( 9.390 -10.161 1.898) 13.964 8.791 ( 12.818 5.793 -9.539) 16.996 10.038 ( 34.676 -0.851 0.437) 34.689 10.290 ( -2.764 3.792 7.256) 8.641 10.356 ( -7.614 2.400 1.702) 8.162 11.249 ( -1.008 -0.535 -5.735) 5.847 11.458 ( 19.719 0.520 -0.079) 19.726 15.742 ( 6.237 -4.545 1.864) 7.939 16.243 ( 2.319 -11.247 -1.703) 11.609 ======================= Grid point 158 (76/126) ======================= q-point: (-0.67 -0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -0.178 -5.732 -9.394) 11.006 2.470 ( -3.518 2.674 15.836) 16.441 2.930 ( 11.343 -4.487 -10.865) 16.335 3.401 ( 9.779 1.998 -0.664) 10.004 3.735 ( 4.215 -14.705 7.247) 16.927 4.046 ( -1.884 -10.354 0.641) 10.543 4.819 ( 0.904 -4.544 -10.132) 11.141 5.256 ( -4.048 -0.125 7.823) 8.809 6.325 ( 16.364 -15.789 -1.056) 22.764 6.479 ( 8.454 -16.249 5.897) 19.242 6.848 ( 2.866 -0.339 -2.106) 3.573 7.137 ( 4.806 -0.056 1.583) 5.060 7.315 ( -12.077 5.175 3.079) 13.495 7.433 ( -1.913 6.730 -0.836) 7.046 8.231 ( -5.888 -3.535 -5.046) 8.522 8.534 ( 6.049 -9.235 6.941) 13.040 9.095 ( 9.714 2.713 -13.473) 16.830 10.104 ( -4.719 -5.756 16.256) 17.879 10.510 ( 2.427 10.578 -6.972) 12.899 10.802 ( 35.591 -3.798 0.083) 35.793 11.222 ( 3.709 0.883 -4.277) 5.730 11.785 ( 16.026 -5.855 1.831) 17.160 15.667 ( 14.251 -21.768 -4.194) 26.354 16.046 ( 8.458 -18.558 5.554) 21.137 ======================= Grid point 159 (77/126) ======================= q-point: (-0.67 -0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 3.570 -3.570 -9.435) 10.701 2.455 ( -2.916 2.916 18.960) 19.403 2.987 ( 10.276 -10.276 -13.858) 20.080 3.520 ( 3.779 -3.779 -15.969) 16.840 3.650 ( 10.552 -10.552 16.797) 22.469 3.888 ( 4.998 -4.998 6.320) 9.482 4.789 ( 5.058 -5.058 -12.558) 14.452 5.243 ( -0.859 0.859 10.452) 10.522 6.259 ( 13.503 -13.503 -2.207) 19.223 6.429 ( 14.763 -14.763 7.856) 22.307 6.852 ( 0.629 -0.629 -8.326) 8.373 7.125 ( 1.921 -1.921 6.445) 6.994 7.398 ( -6.746 6.746 0.617) 9.561 7.445 ( -3.620 3.620 2.754) 5.813 8.126 ( 0.951 -0.951 -9.452) 9.547 8.499 ( 7.462 -7.462 10.274) 14.728 9.229 ( 2.776 -2.776 -17.581) 18.014 9.983 ( -0.248 0.248 19.532) 19.535 10.695 ( 3.549 -3.549 -9.468) 10.717 10.929 ( -2.172 2.172 0.146) 3.076 11.525 ( 14.956 -14.956 -7.073) 22.303 11.806 ( 12.988 -12.988 8.115) 20.081 15.570 ( 23.079 -23.079 -8.969) 33.848 15.933 ( 17.993 -17.993 11.024) 27.731 ======================= Grid point 167 (78/126) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 0.000 25.957 -0.000) 25.957 1.771 ( 0.000 25.690 -0.000) 25.690 2.199 ( 0.000 0.559 -0.000) 0.559 2.264 ( 0.000 8.441 -0.000) 8.441 3.617 ( 0.000 33.781 -0.000) 33.781 3.811 ( 0.000 9.282 -0.000) 9.282 4.416 ( 0.000 24.297 -0.000) 24.297 5.515 ( -0.000 -5.502 0.000) 5.502 6.232 ( 0.000 7.579 -0.000) 7.579 6.273 ( -0.000 -5.540 0.000) 5.540 6.484 ( 0.000 12.804 -0.000) 12.804 6.937 ( 0.000 5.379 -0.000) 5.379 7.532 ( -0.000 -6.104 0.000) 6.104 8.039 ( 0.000 11.145 -0.000) 11.145 8.183 ( 0.000 3.021 -0.000) 3.021 8.245 ( 0.000 6.268 -0.000) 6.268 9.061 ( -0.000 -5.802 0.000) 5.802 9.909 ( -0.000 -4.481 0.000) 4.481 10.108 ( -0.000 -5.564 0.000) 5.564 10.698 ( -0.000 -10.630 0.000) 10.630 11.208 ( 0.000 3.999 -0.000) 3.999 11.243 ( -0.000 -1.790 0.000) 1.790 14.299 ( 0.000 44.745 -0.000) 44.745 16.502 ( -0.000 -2.174 0.000) 2.174 ======================= Grid point 168 (79/126) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( -13.284 13.814 -0.000) 19.165 2.140 ( -0.404 9.308 -0.000) 9.317 2.256 ( 5.946 13.412 -0.000) 14.671 2.761 ( 25.598 6.584 0.000) 26.431 4.018 ( 6.641 4.529 0.000) 8.038 4.181 ( 0.337 20.445 -0.000) 20.448 4.752 ( -6.958 14.309 -0.000) 15.911 5.401 ( -5.155 -1.709 -0.000) 5.431 6.189 ( 3.606 -2.859 0.000) 4.602 6.424 ( 4.599 8.246 -0.000) 9.442 6.701 ( 2.660 8.396 -0.000) 8.808 7.082 ( 8.870 0.310 0.000) 8.875 7.369 ( -3.080 -7.513 0.000) 8.120 8.065 ( -22.202 -1.310 -0.000) 22.241 8.179 ( -1.633 6.010 -0.000) 6.228 8.518 ( 15.323 12.767 0.000) 19.945 9.095 ( 16.082 -11.829 0.000) 19.964 9.909 ( -15.406 6.074 -0.000) 16.560 10.096 ( 26.480 -1.827 0.000) 26.543 10.470 ( -2.282 -9.255 0.000) 9.532 11.288 ( 0.691 2.819 -0.000) 2.902 11.476 ( 22.413 -1.429 0.000) 22.459 15.126 ( 7.569 32.361 -0.000) 33.234 16.467 ( 0.673 -0.745 0.000) 1.004 ======================= Grid point 169 (80/126) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -6.224 7.063 -0.000) 9.414 2.122 ( -4.167 0.892 -0.000) 4.262 2.794 ( 13.287 15.479 -0.000) 20.399 3.298 ( 19.701 2.763 0.000) 19.894 4.164 ( 7.080 -5.935 0.000) 9.238 4.325 ( -3.366 -0.824 -0.000) 3.465 4.752 ( -9.547 8.075 -0.000) 12.504 5.227 ( -8.043 -2.160 -0.000) 8.328 6.428 ( 13.844 8.474 0.000) 16.231 6.637 ( -1.726 7.682 -0.000) 7.873 6.925 ( 9.020 -0.858 0.000) 9.060 7.215 ( 0.290 0.142 0.000) 0.323 7.232 ( 10.356 -6.496 0.000) 12.224 7.487 ( -23.699 -7.869 -0.000) 24.971 8.268 ( 2.231 2.639 -0.000) 3.456 9.003 ( 11.632 7.407 0.000) 13.790 9.075 ( 10.027 -16.809 0.000) 19.573 9.937 ( -3.085 17.529 -0.000) 17.798 10.161 ( -8.909 -5.283 -0.000) 10.358 10.884 ( 44.931 0.722 0.000) 44.937 11.309 ( -1.067 -0.788 -0.000) 1.327 11.893 ( 22.062 -1.816 0.000) 22.137 15.790 ( 13.507 15.374 -0.000) 20.465 16.501 ( 6.784 -4.126 0.000) 7.940 ======================= Grid point 170 (81/126) ======================= q-point: ( 0.14 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( -1.782 3.109 -0.000) 3.584 2.053 ( -2.898 -0.722 -0.000) 2.987 3.295 ( 12.117 10.329 0.000) 15.922 3.587 ( 10.626 -3.113 0.000) 11.073 4.045 ( 4.016 -13.433 0.000) 14.021 4.143 ( -2.923 -8.835 0.000) 9.306 4.837 ( -0.806 9.632 -0.000) 9.666 5.080 ( -4.199 -0.462 -0.000) 4.225 6.562 ( -10.313 0.361 -0.000) 10.320 6.730 ( -5.622 -7.065 0.000) 9.029 6.994 ( -0.007 7.851 -0.000) 7.851 7.061 ( 12.238 -2.944 0.000) 12.587 7.349 ( 10.432 -8.835 0.000) 13.671 7.359 ( 3.715 2.896 0.000) 4.710 8.386 ( 9.864 -1.533 0.000) 9.982 8.868 ( 5.076 -18.734 0.000) 19.410 9.281 ( 4.663 8.184 -0.000) 9.419 9.864 ( -11.681 -4.739 -0.000) 12.605 10.370 ( 9.218 17.243 -0.000) 19.552 11.167 ( -4.691 -7.004 0.000) 8.430 11.723 ( 34.960 0.817 0.000) 34.969 12.187 ( 14.596 -5.610 0.000) 15.637 16.224 ( 18.250 -1.546 0.000) 18.316 16.525 ( 12.118 -13.117 0.000) 17.858 ======================= Grid point 171 (82/126) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( -0.776 0.592 0.000) 0.976 1.995 ( -0.592 0.776 0.000) 0.976 3.595 ( 2.360 -4.232 0.000) 4.845 3.595 ( 4.232 -2.360 0.000) 4.845 3.968 ( 6.661 -7.836 0.000) 10.284 3.968 ( 7.836 -6.661 0.000) 10.284 4.996 ( -3.340 1.124 0.000) 3.524 4.996 ( -1.124 3.340 0.000) 3.524 6.470 ( -6.105 4.704 0.000) 7.707 6.470 ( -4.704 6.105 0.000) 7.707 7.186 ( 7.152 -7.207 0.000) 10.153 7.186 ( 7.207 -7.152 0.000) 10.153 7.375 ( 2.684 -4.734 0.000) 5.442 7.375 ( 4.734 -2.684 0.000) 5.442 8.598 ( 7.208 -12.109 0.000) 14.092 8.598 ( 12.109 -7.208 0.000) 14.092 9.551 ( -6.459 0.578 0.000) 6.485 9.551 ( -0.578 6.459 0.000) 6.485 10.844 ( -11.220 -10.299 -0.000) 15.230 10.844 ( 10.299 11.220 -0.000) 15.230 12.179 ( 7.028 -16.043 0.000) 17.515 12.179 ( 16.043 -7.028 0.000) 17.515 16.448 ( 13.417 -17.530 0.000) 22.076 16.448 ( 17.530 -13.417 0.000) 22.076 ======================= Grid point 191 (83/126) ======================= q-point: (-0.25 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 0.000 0.472 -20.444) 20.450 1.194 ( 0.000 -17.280 -22.052) 28.015 1.913 ( -0.000 -35.825 -31.089) 47.434 2.887 ( 0.000 3.260 -2.946) 4.394 3.070 ( 0.000 7.186 -7.405) 10.319 3.318 ( -0.000 -7.100 6.568) 9.672 3.436 ( -0.000 -15.914 5.224) 16.750 5.485 ( -0.000 3.206 14.018) 14.380 5.632 ( -0.000 -4.852 11.173) 12.181 5.775 ( -0.000 -14.491 12.234) 18.965 6.672 ( 0.000 1.039 -8.751) 8.812 6.736 ( 0.000 -5.243 -7.776) 9.379 7.693 ( 0.000 1.097 -0.149) 1.108 7.740 ( -0.000 -3.943 0.025) 3.943 8.058 ( 0.000 2.801 -1.389) 3.126 8.109 ( -0.000 -2.917 -3.030) 4.206 9.811 ( 0.000 6.502 6.359) 9.095 9.918 ( -0.000 1.263 5.534) 5.676 9.928 ( 0.000 17.147 8.490) 19.134 10.786 ( -0.000 -2.154 17.621) 17.753 11.329 ( 0.000 1.546 -4.189) 4.465 11.363 ( 0.000 1.212 -2.833) 3.082 12.934 ( -0.000 -26.812 -21.637) 34.453 15.076 ( -0.000 -35.815 26.360) 44.469 ======================= Grid point 196 (84/126) ======================= q-point: (-0.25 -0.15 0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( -2.404 6.180 -14.340) 15.799 2.399 ( 6.363 1.046 -2.987) 7.107 3.051 ( 5.761 5.057 -3.038) 8.245 3.362 ( -2.804 -2.137 16.150) 16.530 4.305 ( 1.897 2.845 0.643) 3.480 4.377 ( -1.940 2.049 -0.772) 2.925 4.696 ( 5.454 5.606 -2.009) 8.075 5.086 ( -4.545 -4.103 -0.829) 6.179 6.327 ( 0.073 -9.707 -0.250) 9.710 6.620 ( -7.329 -17.073 -0.514) 18.587 7.149 ( 11.084 14.859 -5.740) 19.406 7.401 ( 0.068 8.881 -6.007) 10.722 7.453 ( 4.160 8.715 -0.187) 9.659 7.616 ( -0.870 4.261 1.343) 4.552 8.172 ( 0.427 5.894 12.273) 13.621 8.577 ( -1.440 -4.084 8.721) 9.737 9.849 ( -4.636 8.411 -10.822) 14.469 9.980 ( 5.749 2.627 5.976) 8.698 10.293 ( 3.866 -0.308 -12.612) 13.195 10.955 ( -2.820 -5.623 8.803) 10.819 12.200 ( 5.183 19.120 -0.676) 19.821 12.459 ( 1.064 7.660 1.008) 7.799 16.508 ( 10.355 17.615 -1.837) 20.516 16.847 ( 0.973 10.324 2.285) 10.618 ======================= Grid point 197 (85/126) ======================= q-point: ( 0.75 -0.15 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( -5.563 5.563 -14.531) 16.525 2.466 ( 3.302 -3.302 -8.567) 9.757 3.199 ( -1.429 1.429 7.089) 7.371 3.259 ( 1.256 -1.256 15.196) 15.300 4.341 ( -2.890 2.890 -2.288) 4.684 4.379 ( -0.866 0.866 -3.379) 3.595 4.839 ( -4.276 4.276 1.631) 6.263 4.997 ( 4.227 -4.227 -0.977) 6.057 6.219 ( 1.432 -1.432 -0.447) 2.074 6.350 ( 8.235 -8.235 -2.130) 11.839 7.445 ( -7.391 7.391 1.733) 10.596 7.515 ( -4.062 4.062 -7.278) 9.272 7.581 ( -1.433 1.433 -3.848) 4.349 7.608 ( 0.074 -0.074 -0.972) 0.978 8.251 ( -7.263 7.263 10.626) 14.779 8.508 ( 5.519 -5.519 12.231) 14.510 9.847 ( -5.660 5.660 -15.818) 17.728 9.972 ( 2.339 -2.339 -5.996) 6.848 10.577 ( -2.513 2.513 11.484) 12.022 10.740 ( 4.093 -4.093 0.068) 5.789 12.453 ( -6.196 6.196 0.773) 8.796 12.527 ( -1.983 1.983 -0.906) 2.948 16.811 ( -8.918 8.918 1.478) 12.699 16.933 ( -2.532 2.532 -1.660) 3.947 ======================= Grid point 202 (86/126) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -0.000 -9.533 -10.917) 14.493 2.236 ( -0.000 -16.857 -11.884) 20.625 2.665 ( 0.000 6.283 -2.982) 6.955 3.336 ( 0.000 -4.682 -7.697) 9.009 3.582 ( -0.000 -11.261 6.713) 13.111 3.620 ( -0.000 -22.968 -0.505) 22.974 4.221 ( -0.000 -26.327 -3.968) 26.624 5.344 ( -0.000 -9.868 8.256) 12.866 5.714 ( -0.000 -7.057 7.531) 10.320 6.220 ( -0.000 -17.793 12.770) 21.901 6.711 ( 0.000 3.912 -5.404) 6.671 7.057 ( 0.000 -2.306 -3.959) 4.581 7.628 ( 0.000 1.708 -0.325) 1.739 7.747 ( 0.000 8.661 1.818) 8.849 8.042 ( -0.000 -10.723 -0.093) 10.723 8.352 ( -0.000 -5.630 -3.058) 6.406 9.040 ( 0.000 13.103 4.194) 13.758 9.751 ( -0.000 2.102 4.280) 4.769 10.232 ( 0.000 -5.961 -14.846) 15.998 10.505 ( -0.000 -3.048 16.248) 16.532 11.307 ( 0.000 5.590 -4.752) 7.337 11.318 ( 0.000 3.155 -1.810) 3.637 14.643 ( -0.000 -40.432 -9.112) 41.447 15.696 ( -0.000 -21.820 16.740) 27.501 ======================= Grid point 203 (87/126) ======================= q-point: (-0.44 -0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 2.913 -2.326 -13.616) 14.117 1.959 ( 6.480 -15.752 -19.598) 25.965 2.841 ( 5.647 3.663 4.151) 7.908 3.092 ( -1.601 -13.482 -13.604) 19.220 3.210 ( 6.307 -17.629 2.566) 18.899 3.570 ( 15.090 -10.531 -0.489) 18.408 3.782 ( 4.681 -22.270 -3.525) 23.028 5.255 ( 4.905 -4.673 14.641) 16.132 5.653 ( 7.525 -7.742 8.111) 13.504 5.879 ( 2.532 -16.635 12.331) 20.861 6.771 ( -0.696 1.974 -7.278) 7.573 6.987 ( 1.956 -4.961 -3.303) 6.273 7.653 ( -1.684 3.299 -1.280) 3.919 7.824 ( -2.314 0.272 2.235) 3.229 8.038 ( 7.302 2.645 -1.186) 7.856 8.233 ( -1.406 -6.652 -2.344) 7.192 9.173 ( -8.406 10.289 5.022) 14.204 9.999 ( 11.730 -3.177 -5.688) 13.418 10.206 ( 13.638 -2.469 -5.487) 14.906 10.455 ( 0.281 -2.959 18.780) 19.014 11.353 ( -2.325 4.548 -3.306) 6.085 11.398 ( 2.981 -4.712 1.749) 5.844 14.014 ( 14.142 -33.714 -14.307) 39.260 15.297 ( 8.882 -24.073 21.853) 33.704 ======================= Grid point 209 (88/126) ======================= q-point: ( 0.56 -0.16 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( -4.202 4.202 19.365) 20.257 2.275 ( -5.206 5.206 -6.543) 9.850 2.931 ( -6.382 6.382 11.359) 14.508 3.394 ( 0.264 -0.264 -14.651) 14.656 4.255 ( -2.675 2.675 -5.018) 6.284 4.356 ( -4.344 4.344 -3.088) 6.876 4.600 ( -3.731 3.731 6.015) 8.001 5.196 ( 5.921 -5.921 1.793) 8.564 6.357 ( 3.551 -3.551 0.423) 5.039 6.836 ( 14.166 -14.166 -1.517) 20.091 6.885 ( -15.220 15.220 7.394) 22.759 7.278 ( -11.118 11.118 -0.765) 15.742 7.398 ( -1.773 1.773 8.372) 8.739 7.594 ( -3.827 3.827 -4.158) 6.825 8.118 ( -3.867 3.867 -12.567) 13.705 8.636 ( 3.838 -3.838 -7.256) 9.061 9.712 ( -16.563 16.563 -11.297) 26.005 9.939 ( 1.048 -1.048 12.549) 12.636 10.345 ( 7.244 -7.244 18.507) 21.154 10.991 ( 1.157 -1.157 -12.221) 12.330 12.004 ( -15.815 15.815 1.877) 22.444 12.390 ( -6.464 6.464 -2.698) 9.531 16.204 ( -19.941 19.941 3.260) 28.389 16.746 ( -9.257 9.257 -4.665) 13.898 ======================= Grid point 213 (89/126) ======================= q-point: ( 0.37 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 0.000 -6.061 -14.701) 15.901 2.446 ( 0.000 5.990 0.570) 6.017 2.660 ( 0.000 1.934 -0.547) 2.010 3.029 ( -0.000 7.648 22.354) 23.626 3.888 ( -0.000 -6.867 0.036) 6.867 4.285 ( -0.000 -8.037 -7.919) 11.283 5.047 ( -0.000 -5.965 -3.325) 6.829 5.651 ( -0.000 -2.816 4.151) 5.016 5.885 ( -0.000 -6.612 1.717) 6.832 6.584 ( 0.000 5.376 -1.211) 5.510 6.613 ( -0.000 -10.806 3.797) 11.454 6.957 ( 0.000 2.043 -0.114) 2.046 7.417 ( -0.000 3.956 6.265) 7.410 8.001 ( -0.000 -16.201 -5.784) 17.203 8.386 ( -0.000 -4.988 0.492) 5.012 8.509 ( 0.000 1.286 -1.171) 1.740 8.651 ( 0.000 8.904 -5.861) 10.659 9.674 ( -0.000 -1.461 0.832) 1.681 10.319 ( -0.000 -3.289 12.066) 12.506 10.471 ( 0.000 7.178 -4.260) 8.346 11.225 ( 0.000 1.966 -0.276) 1.985 11.259 ( 0.000 0.244 -5.494) 5.499 15.683 ( -0.000 -4.753 2.320) 5.289 16.223 ( -0.000 -11.190 -2.173) 11.399 ======================= Grid point 214 (90/126) ======================= q-point: (-0.63 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( -2.285 -6.590 -15.660) 17.143 2.523 ( -1.756 3.193 8.534) 9.280 2.722 ( 9.627 -5.868 -4.855) 12.275 3.222 ( 7.378 4.110 11.127) 13.969 3.702 ( -0.205 -13.479 2.998) 13.810 4.075 ( -0.751 -11.976 -4.676) 12.879 4.806 ( 0.450 -13.341 -8.301) 15.719 5.362 ( -7.264 -7.344 6.669) 12.295 5.981 ( 17.610 -12.047 1.249) 21.373 6.368 ( 2.820 -16.851 5.892) 18.073 6.758 ( 5.735 2.645 -0.417) 6.329 7.064 ( 2.409 4.551 0.346) 5.161 7.482 ( -2.759 7.067 1.190) 7.679 7.582 ( -13.963 -3.698 -0.662) 14.459 8.312 ( 1.715 -9.121 -1.942) 9.482 8.458 ( -0.567 -4.036 4.768) 6.272 8.919 ( 7.284 7.737 -11.678) 15.789 10.028 ( 34.250 -0.215 1.015) 34.266 10.168 ( -1.484 -7.983 17.535) 19.323 10.553 ( -4.840 8.913 -10.762) 14.788 11.246 ( -2.008 0.784 -3.333) 3.969 11.469 ( 15.566 0.169 0.269) 15.569 15.461 ( 7.173 -24.017 -2.284) 25.170 15.945 ( 2.606 -19.980 3.840) 20.512 ======================= Grid point 215 (91/126) ======================= q-point: (-0.63 -0.17 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 0.383 -3.982 -15.580) 16.085 2.515 ( -3.331 2.260 15.106) 15.633 2.769 ( 12.030 -11.116 -10.131) 19.259 3.431 ( 5.140 -2.000 -11.666) 12.904 3.446 ( 9.308 -12.734 16.487) 22.817 3.842 ( 0.758 -10.498 3.503) 11.093 4.650 ( 9.117 -12.835 -15.420) 22.037 5.221 ( 2.679 -4.083 12.431) 13.355 6.001 ( 13.599 -16.391 0.271) 21.299 6.151 ( 11.783 -17.399 6.981) 22.143 6.851 ( 0.786 1.037 -5.281) 5.439 7.090 ( 0.719 -3.584 2.623) 4.500 7.494 ( -5.260 10.554 1.958) 11.954 7.559 ( -5.296 6.865 0.080) 8.671 8.156 ( -2.962 -3.338 -4.774) 6.535 8.374 ( 4.873 -7.837 8.058) 12.251 9.150 ( 4.804 2.631 -16.932) 17.796 10.003 ( -1.587 -4.225 20.534) 21.024 10.576 ( 11.777 -3.299 -10.223) 15.940 10.778 ( 20.952 -0.221 -1.415) 21.001 11.263 ( 3.115 3.227 -2.699) 5.234 11.610 ( 8.842 -12.300 4.656) 15.848 15.164 ( 18.438 -28.542 -9.704) 35.338 15.636 ( 11.980 -23.296 12.390) 28.978 ======================= Grid point 224 (92/126) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 0.000 19.632 -0.000) 19.632 2.208 ( 0.000 19.655 -0.000) 19.655 2.234 ( 0.000 3.735 -0.000) 3.735 2.355 ( 0.000 2.301 -0.000) 2.301 3.950 ( 0.000 4.752 -0.000) 4.752 4.180 ( 0.000 22.346 -0.000) 22.346 4.829 ( 0.000 17.895 -0.000) 17.895 5.455 ( 0.000 0.198 -0.000) 0.198 6.153 ( -0.000 -6.903 0.000) 6.903 6.364 ( 0.000 6.298 -0.000) 6.298 6.682 ( 0.000 7.352 -0.000) 7.352 6.992 ( 0.000 0.524 -0.000) 0.524 7.405 ( -0.000 -6.666 0.000) 6.666 8.257 ( 0.000 11.025 -0.000) 11.025 8.301 ( 0.000 9.012 -0.000) 9.012 8.357 ( 0.000 4.939 -0.000) 4.939 8.854 ( -0.000 -15.996 0.000) 15.996 9.817 ( -0.000 -4.972 0.000) 4.972 10.103 ( 0.000 4.678 -0.000) 4.678 10.504 ( -0.000 -9.231 0.000) 9.231 11.213 ( -0.000 -1.183 0.000) 1.183 11.280 ( 0.000 3.108 -0.000) 3.108 15.055 ( 0.000 33.166 -0.000) 33.166 16.465 ( -0.000 -1.950 0.000) 1.950 ======================= Grid point 225 (93/126) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( -12.539 6.009 -0.000) 13.905 2.204 ( -3.759 1.231 -0.000) 3.956 2.581 ( 8.252 16.467 -0.000) 18.419 2.875 ( 23.197 4.804 0.000) 23.690 4.037 ( 5.429 -2.770 0.000) 6.094 4.390 ( -2.862 2.152 -0.000) 3.581 4.957 ( -10.299 7.065 -0.000) 12.489 5.405 ( -9.903 0.945 -0.000) 9.948 6.169 ( 12.728 0.476 0.000) 12.737 6.569 ( 6.996 6.718 0.000) 9.699 6.786 ( 5.141 -1.526 0.000) 5.363 7.043 ( 7.364 -3.607 0.000) 8.200 7.263 ( -4.212 -1.654 -0.000) 4.525 7.974 ( -25.485 -8.514 -0.000) 26.870 8.304 ( -5.460 6.323 -0.000) 8.354 8.734 ( 15.007 9.718 0.000) 17.879 8.829 ( 16.300 -14.656 0.000) 21.920 10.061 ( 31.646 -1.731 0.000) 31.693 10.104 ( -12.261 13.512 -0.000) 18.246 10.311 ( -2.152 -7.724 0.000) 8.019 11.318 ( -0.012 0.247 -0.000) 0.247 11.457 ( 21.600 -0.457 0.000) 21.605 15.597 ( 6.575 16.103 -0.000) 17.393 16.423 ( 1.925 -4.599 0.000) 4.985 ======================= Grid point 226 (94/126) ======================= q-point: ( 0.18 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -5.480 2.440 -0.000) 5.998 2.125 ( -4.499 -0.547 -0.000) 4.532 3.057 ( 12.090 11.829 0.000) 16.914 3.302 ( 18.386 -2.598 0.000) 18.569 3.974 ( 3.474 -12.987 0.000) 13.444 4.229 ( -5.328 -8.153 0.000) 9.739 4.896 ( -5.199 6.012 -0.000) 7.948 5.192 ( -7.873 -1.816 -0.000) 8.080 6.525 ( 17.941 -1.497 0.000) 18.003 6.685 ( -1.159 -7.242 0.000) 7.334 6.841 ( 10.185 -1.325 0.000) 10.271 7.110 ( 6.363 -3.258 0.000) 7.149 7.305 ( 1.142 6.983 -0.000) 7.075 7.344 ( -19.790 -6.573 -0.000) 20.853 8.299 ( -0.974 0.588 -0.000) 1.137 8.748 ( 7.659 -16.720 0.000) 18.391 9.137 ( 10.551 6.771 0.000) 12.537 10.050 ( -7.540 -6.661 -0.000) 10.061 10.283 ( -0.771 17.755 -0.000) 17.771 10.870 ( 44.971 -2.330 0.000) 45.031 11.280 ( -0.496 -1.744 0.000) 1.813 11.852 ( 19.956 -2.779 0.000) 20.148 15.915 ( 13.457 -2.485 0.000) 13.685 16.339 ( 6.745 -13.200 0.000) 14.823 ======================= Grid point 227 (95/126) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( -1.222 1.312 -0.000) 1.793 2.036 ( -2.801 -0.835 -0.000) 2.923 3.433 ( 9.793 2.395 0.000) 10.081 3.478 ( 11.527 -7.798 0.000) 13.917 3.805 ( 7.313 -9.691 0.000) 12.140 3.958 ( -3.122 -10.381 0.000) 10.840 4.980 ( 0.869 4.930 -0.000) 5.006 5.071 ( -3.105 -0.969 -0.000) 3.253 6.512 ( 0.809 -6.009 0.000) 6.063 6.558 ( 2.390 -10.726 0.000) 10.989 7.003 ( 9.136 -2.483 0.000) 9.467 7.083 ( -0.513 -2.039 0.000) 2.103 7.258 ( 6.221 3.222 0.000) 7.005 7.389 ( -2.287 0.643 -0.000) 2.376 8.350 ( 8.596 -1.950 0.000) 8.814 8.537 ( 3.572 -15.219 0.000) 15.633 9.443 ( 7.365 8.398 -0.000) 11.170 9.753 ( -9.334 -7.030 -0.000) 11.685 10.666 ( 7.362 13.325 -0.000) 15.224 11.011 ( -5.374 -8.671 0.000) 10.201 11.713 ( 31.260 -1.693 0.000) 31.306 12.019 ( 10.860 -12.912 0.000) 16.872 16.061 ( 20.285 -14.385 0.000) 24.867 16.191 ( 13.253 -21.241 0.000) 25.037 ======================= Grid point 248 (96/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 0.000 0.000 -26.041) 26.041 1.011 ( 0.000 0.000 -26.041) 26.041 1.489 ( 0.000 0.000 -37.506) 37.506 2.902 ( 0.000 0.000 -4.750) 4.750 3.228 ( -0.000 -0.000 2.623) 2.623 3.246 ( -0.000 -0.000 6.584) 6.584 3.246 ( -0.000 -0.000 6.584) 6.584 5.559 ( -0.000 -0.000 15.829) 15.829 5.583 ( -0.000 -0.000 11.206) 11.206 5.583 ( -0.000 -0.000 11.206) 11.206 6.682 ( 0.000 0.000 -8.795) 8.795 6.682 ( 0.000 0.000 -8.795) 8.795 7.702 ( -0.000 -0.000 0.113) 0.113 7.702 ( -0.000 -0.000 0.113) 0.113 8.081 ( 0.000 0.000 -3.060) 3.060 8.081 ( 0.000 0.000 -3.060) 3.060 9.930 ( -0.000 -0.000 5.727) 5.727 9.930 ( -0.000 -0.000 5.727) 5.727 10.089 ( -0.000 -0.000 28.142) 28.142 10.750 ( -0.000 -0.000 17.129) 17.129 11.375 ( 0.000 0.000 -2.962) 2.962 11.375 ( 0.000 0.000 -2.962) 2.962 12.669 ( 0.000 0.000 -28.119) 28.119 14.617 ( -0.000 -0.000 8.202) 8.202 ======================= Grid point 253 (97/126) ======================= q-point: (-0.20 -0.20 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 1.860 1.860 -15.882) 16.099 2.386 ( 0.992 0.992 -7.673) 7.800 3.147 ( 4.664 4.664 6.194) 9.048 3.303 ( -3.627 -3.627 14.923) 15.780 4.354 ( 1.795 1.795 -0.867) 2.682 4.391 ( -0.562 -0.562 -2.009) 2.161 4.815 ( 6.023 6.023 -1.060) 8.584 5.004 ( -4.275 -4.275 -0.194) 6.049 6.219 ( -1.490 -1.490 -0.536) 2.174 6.358 ( -9.041 -9.041 -1.042) 12.828 7.394 ( 9.918 9.918 -4.514) 14.735 7.537 ( 4.021 4.021 -6.481) 8.622 7.563 ( 2.843 2.843 -3.376) 5.250 7.634 ( -1.938 -1.938 2.462) 3.685 8.294 ( 4.921 4.921 13.720) 15.384 8.479 ( -4.573 -4.573 9.900) 11.825 9.906 ( 0.085 0.085 -11.806) 11.807 9.972 ( -2.624 -2.624 -5.946) 7.009 10.435 ( 11.611 11.611 -0.326) 16.423 10.825 ( -7.592 -7.592 8.167) 13.491 12.442 ( 6.791 6.791 -0.480) 9.616 12.541 ( 1.122 1.122 0.636) 1.710 16.787 ( 10.117 10.117 -1.177) 14.356 16.960 ( 1.017 1.017 1.325) 1.956 ======================= Grid point 259 (98/126) ======================= q-point: (-0.39 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 0.000 -0.397 -18.452) 18.456 1.892 ( -0.000 -18.255 -16.208) 24.412 2.774 ( 0.000 4.181 -2.040) 4.652 3.072 ( -0.000 -32.244 -6.641) 32.921 3.244 ( 0.000 -4.229 -13.086) 13.752 3.362 ( -0.000 -11.213 8.074) 13.817 3.744 ( -0.000 -22.942 -0.200) 22.943 5.205 ( -0.000 -4.497 15.862) 16.487 5.572 ( -0.000 -7.455 8.511) 11.315 5.864 ( -0.000 -18.552 13.363) 22.864 6.774 ( 0.000 2.641 -6.086) 6.634 6.971 ( -0.000 -5.762 -5.593) 8.030 7.669 ( 0.000 2.048 -0.371) 2.081 7.857 ( -0.000 -8.125 -0.145) 8.127 7.947 ( 0.000 10.465 -0.311) 10.470 8.247 ( -0.000 -5.033 -3.328) 6.034 9.286 ( 0.000 12.523 7.953) 14.835 9.788 ( -0.000 1.681 5.192) 5.458 10.119 ( 0.000 -5.731 -14.689) 15.767 10.456 ( -0.000 -2.093 19.657) 19.768 11.373 ( 0.000 1.154 -1.926) 2.245 11.375 ( 0.000 2.599 -2.305) 3.474 13.877 ( -0.000 -36.744 -14.552) 39.520 15.212 ( -0.000 -27.897 22.076) 35.575 ======================= Grid point 260 (99/126) ======================= q-point: (-0.39 -0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -2.595 2.595 -19.097) 19.446 1.693 ( 10.874 -10.874 -21.684) 26.583 2.649 ( 22.562 -22.562 -15.171) 35.330 2.891 ( -0.573 0.573 5.737) 5.794 3.098 ( -0.778 0.778 -6.004) 6.104 3.413 ( 11.432 -11.432 6.332) 17.362 3.417 ( 9.867 -9.867 -5.718) 15.081 5.187 ( 2.263 -2.263 19.887) 20.143 5.528 ( 6.020 -6.020 9.138) 12.489 5.616 ( 9.044 -9.044 11.923) 17.486 6.802 ( -1.127 1.127 -7.443) 7.611 6.901 ( 3.468 -3.468 -4.728) 6.813 7.695 ( -0.935 0.935 -0.884) 1.591 7.764 ( 3.156 -3.156 0.838) 4.542 8.131 ( -0.250 0.250 -2.897) 2.919 8.137 ( -0.209 0.209 -2.298) 2.317 9.372 ( -10.362 10.362 9.401) 17.411 9.928 ( 4.909 -4.909 -5.788) 9.039 10.089 ( 9.495 -9.495 1.540) 13.517 10.415 ( 0.623 -0.623 23.620) 23.637 11.339 ( -0.879 0.879 -1.339) 1.828 11.421 ( -1.511 1.511 -2.749) 3.482 13.508 ( 18.315 -18.315 -19.576) 32.467 14.876 ( 17.873 -17.873 21.173) 32.973 ======================= Grid point 270 (100/126) ======================= q-point: (-0.58 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 0.000 -7.107 -19.375) 20.637 2.540 ( -0.000 3.851 6.584) 7.627 2.613 ( -0.000 -6.618 -4.167) 7.821 3.150 ( -0.000 4.584 16.998) 17.605 3.711 ( -0.000 -11.271 2.519) 11.549 4.079 ( -0.000 -13.241 -8.005) 15.472 4.802 ( -0.000 -18.713 -6.216) 19.718 5.484 ( -0.000 -13.830 4.433) 14.523 5.753 ( -0.000 -7.221 3.254) 7.920 6.351 ( -0.000 -16.171 7.522) 17.835 6.689 ( 0.000 5.426 -2.237) 5.869 7.042 ( 0.000 5.685 0.043) 5.685 7.514 ( 0.000 5.709 3.317) 6.603 7.752 ( -0.000 -7.964 -1.849) 8.175 8.242 ( -0.000 -9.558 0.145) 9.559 8.487 ( -0.000 -3.251 -1.737) 3.686 8.852 ( 0.000 11.337 -6.959) 13.302 9.666 ( -0.000 0.453 1.984) 2.035 10.184 ( -0.000 -8.104 17.088) 18.912 10.629 ( 0.000 5.690 -12.502) 13.736 11.277 ( 0.000 2.044 -2.123) 2.947 11.277 ( 0.000 3.308 -0.717) 3.385 15.392 ( -0.000 -24.890 -1.462) 24.933 15.924 ( -0.000 -20.360 3.140) 20.600 ======================= Grid point 271 (101/126) ======================= q-point: (-0.58 -0.22 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -1.847 -4.035 -21.249) 21.707 2.532 ( 8.366 -10.275 -14.499) 19.642 2.585 ( -0.149 0.591 19.012) 19.021 3.255 ( 7.572 -2.704 10.701) 13.384 3.427 ( -2.394 -13.561 0.498) 13.780 3.823 ( 1.691 -13.878 -2.475) 14.198 4.467 ( 8.700 -21.034 -14.617) 27.052 5.176 ( 1.198 -11.875 11.468) 16.551 5.738 ( 12.163 -12.088 3.476) 17.496 6.027 ( 2.378 -18.312 7.758) 20.029 6.813 ( 2.464 3.125 -2.664) 4.789 7.097 ( -0.828 -1.660 -1.072) 2.142 7.594 ( -2.772 4.900 -0.705) 5.673 7.649 ( -6.499 9.128 1.699) 11.333 8.130 ( 5.770 -8.636 -0.434) 10.395 8.369 ( -2.989 -5.459 1.202) 6.338 9.078 ( 1.877 8.461 -11.123) 14.101 10.016 ( 20.694 -2.902 11.432) 23.819 10.042 ( 9.556 -2.789 10.092) 14.176 10.635 ( 0.086 -1.206 -14.302) 14.353 11.291 ( -2.616 3.722 -0.123) 4.551 11.445 ( 7.929 -2.920 1.346) 8.556 14.888 ( 10.004 -33.480 -7.825) 35.808 15.485 ( 4.270 -27.424 11.120) 29.900 ======================= Grid point 272 (102/126) ======================= q-point: (-0.58 -0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 0.047 -0.047 -20.705) 20.705 2.515 ( 9.878 -9.878 -20.896) 25.135 2.585 ( 0.014 -0.014 24.424) 24.424 3.178 ( 11.805 -11.805 12.895) 21.095 3.390 ( 5.006 -5.006 -9.548) 11.886 3.669 ( 7.126 -7.126 6.200) 11.832 4.355 ( 16.969 -16.969 -20.946) 31.853 5.094 ( 8.650 -8.650 17.731) 21.542 5.738 ( 11.267 -11.267 1.850) 16.041 5.845 ( 13.247 -13.247 7.789) 20.289 6.879 ( -1.091 1.091 -6.294) 6.480 7.029 ( 1.985 -1.985 2.136) 3.528 7.630 ( -4.427 4.427 -1.631) 6.469 7.706 ( -6.080 6.080 2.565) 8.973 8.138 ( -0.845 0.845 -2.258) 2.555 8.234 ( 5.591 -5.591 3.849) 8.794 9.189 ( -1.593 1.593 -15.456) 15.619 9.958 ( 0.481 -0.481 22.981) 22.992 10.463 ( 9.963 -9.963 -10.763) 17.731 10.628 ( 15.781 -15.781 -1.881) 22.396 11.331 ( -3.041 3.041 -0.962) 4.407 11.401 ( 5.866 -5.866 5.004) 9.688 14.650 ( 23.899 -23.899 -14.189) 36.656 15.212 ( 19.185 -19.185 17.234) 32.143 ======================= Grid point 281 (103/126) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 0.000 1.290 -0.000) 1.290 2.369 ( -0.000 -0.792 0.000) 0.792 2.499 ( 0.000 16.801 -0.000) 16.801 2.514 ( 0.000 12.077 -0.000) 12.077 3.981 ( -0.000 -1.594 0.000) 1.594 4.419 ( 0.000 3.110 -0.000) 3.110 5.072 ( 0.000 7.006 -0.000) 7.006 5.532 ( 0.000 6.456 -0.000) 6.456 6.014 ( -0.000 -7.518 0.000) 7.518 6.480 ( 0.000 5.949 -0.000) 5.949 6.735 ( -0.000 -2.723 0.000) 2.723 6.972 ( -0.000 -1.935 0.000) 1.935 7.315 ( -0.000 -1.463 0.000) 1.463 8.417 ( 0.000 0.947 -0.000) 0.947 8.436 ( 0.000 7.151 -0.000) 7.151 8.471 ( -0.000 -22.680 0.000) 22.680 8.504 ( 0.000 11.523 -0.000) 11.523 9.727 ( -0.000 -4.176 0.000) 4.176 10.267 ( 0.000 11.804 -0.000) 11.804 10.343 ( -0.000 -7.932 0.000) 7.932 11.204 ( 0.000 0.323 -0.000) 0.323 11.317 ( 0.000 0.655 -0.000) 0.655 15.535 ( 0.000 16.294 -0.000) 16.294 16.408 ( -0.000 -4.839 0.000) 4.839 ======================= Grid point 282 (104/126) ======================= q-point: ( 0.23 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -9.697 0.443 -0.000) 9.708 2.210 ( -3.822 -0.479 -0.000) 3.852 2.861 ( 7.647 12.665 -0.000) 14.795 2.923 ( 19.806 -0.195 0.000) 19.806 3.915 ( 2.508 -9.738 0.000) 10.056 4.322 ( -3.817 -7.876 0.000) 8.752 5.015 ( -6.259 -1.248 -0.000) 6.382 5.391 ( -12.856 -2.953 -0.000) 13.191 6.152 ( 19.949 -4.459 0.000) 20.441 6.623 ( 4.778 -13.793 0.000) 14.597 6.679 ( 7.132 4.837 0.000) 8.618 6.995 ( 4.054 0.164 0.000) 4.057 7.327 ( -2.617 6.796 -0.000) 7.282 7.764 ( -21.447 -11.907 -0.000) 24.531 8.396 ( -7.859 2.870 -0.000) 8.366 8.566 ( 11.430 -12.686 0.000) 17.076 8.900 ( 13.005 8.017 0.000) 15.278 10.033 ( 34.771 -1.122 0.000) 34.789 10.158 ( -2.127 -8.632 0.000) 8.890 10.391 ( -9.237 15.493 -0.000) 18.037 11.302 ( -0.841 -1.535 0.000) 1.750 11.459 ( 19.460 0.530 0.000) 19.467 15.722 ( 6.677 -3.356 0.000) 7.473 16.262 ( 1.860 -12.866 0.000) 13.000 ======================= Grid point 283 (105/126) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( -4.089 0.197 -0.000) 4.093 2.107 ( -4.439 -1.157 -0.000) 4.587 3.198 ( 16.977 -7.923 0.000) 18.734 3.233 ( 10.537 5.588 0.000) 11.927 3.705 ( 2.994 -13.713 0.000) 14.036 4.039 ( -4.701 -11.328 0.000) 12.265 4.955 ( 1.982 -0.262 0.000) 2.000 5.142 ( -5.025 -3.949 -0.000) 6.391 6.335 ( 17.818 -15.984 0.000) 23.937 6.422 ( 7.033 -16.969 0.000) 18.368 6.866 ( 5.835 1.786 0.000) 6.102 7.121 ( 3.647 -0.177 0.000) 3.651 7.289 ( -13.924 3.978 -0.000) 14.481 7.440 ( -2.399 6.754 -0.000) 7.167 8.295 ( -2.713 -0.985 -0.000) 2.886 8.454 ( 5.219 -13.555 0.000) 14.525 9.266 ( 10.833 6.790 0.000) 12.785 9.900 ( -5.908 -9.031 0.000) 10.791 10.591 ( 0.033 13.863 -0.000) 13.863 10.797 ( 37.564 -5.038 0.000) 37.901 11.262 ( 3.811 0.083 0.000) 3.811 11.767 ( 15.153 -6.848 0.000) 16.628 15.708 ( 15.748 -18.060 0.000) 23.961 15.992 ( 7.034 -22.930 0.000) 23.985 ======================= Grid point 285 (106/126) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -1.298 1.226 0.000) 1.785 2.029 ( -1.226 1.298 0.000) 1.785 3.317 ( 10.319 -10.864 0.000) 14.983 3.317 ( 10.864 -10.319 0.000) 14.983 3.748 ( 0.740 -8.378 0.000) 8.411 3.748 ( 8.378 -0.740 0.000) 8.411 5.025 ( 1.711 -2.466 0.000) 3.002 5.025 ( 2.466 -1.711 0.000) 3.002 6.317 ( 13.946 -13.960 0.000) 19.732 6.317 ( 13.960 -13.946 0.000) 19.732 6.997 ( -0.047 -2.899 0.000) 2.899 6.997 ( 2.899 0.047 0.000) 2.899 7.405 ( -9.285 1.874 -0.000) 9.472 7.405 ( -1.874 9.285 -0.000) 9.472 8.310 ( 4.507 -5.798 0.000) 7.344 8.310 ( 5.798 -4.507 0.000) 7.344 9.593 ( -1.784 -4.175 0.000) 4.540 9.593 ( 4.175 1.784 0.000) 4.540 10.860 ( -3.531 -4.298 0.000) 5.562 10.860 ( 4.298 3.531 0.000) 5.562 11.660 ( 6.015 -22.162 0.000) 22.964 11.660 ( 22.162 -6.015 0.000) 22.964 15.742 ( 19.290 -22.117 0.000) 29.347 15.742 ( 22.117 -19.290 0.000) 29.347 ======================= Grid point 317 (107/126) ======================= q-point: (-0.35 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.000 6.610 -22.456) 23.409 1.580 ( 0.000 -12.935 -20.112) 23.912 2.411 ( -0.000 -29.231 -21.718) 36.416 2.891 ( 0.000 4.155 3.280) 5.294 3.179 ( -0.000 -7.236 8.604) 11.242 3.190 ( 0.000 -2.341 -6.432) 6.845 3.366 ( -0.000 -14.914 -0.693) 14.930 5.167 ( -0.000 0.206 21.853) 21.854 5.447 ( -0.000 -5.040 8.945) 10.267 5.546 ( -0.000 -13.633 11.910) 18.103 6.811 ( 0.000 1.240 -6.477) 6.595 6.868 ( 0.000 -4.388 -6.336) 7.707 7.696 ( 0.000 0.699 -0.096) 0.706 7.740 ( -0.000 -4.089 -0.012) 4.089 8.099 ( 0.000 4.879 -2.568) 5.514 8.169 ( 0.000 -2.857 -3.440) 4.472 9.516 ( 0.000 11.452 11.875) 16.498 9.813 ( -0.000 0.903 5.729) 5.799 9.991 ( -0.000 -8.823 -3.392) 9.453 10.415 ( -0.000 -1.863 22.605) 22.682 11.389 ( 0.000 1.945 -2.624) 3.266 11.414 ( 0.000 1.440 -2.620) 2.990 13.329 ( -0.000 -19.415 -21.536) 28.995 14.691 ( -0.000 -23.786 18.257) 29.985 ======================= Grid point 328 (108/126) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 0.000 -3.969 -24.425) 24.746 2.422 ( -0.000 -12.880 -7.951) 15.137 2.601 ( -0.000 2.823 12.511) 12.826 3.179 ( -0.000 -2.557 11.672) 11.949 3.471 ( -0.000 -13.328 5.032) 14.247 3.793 ( -0.000 -16.010 -8.710) 18.226 4.375 ( -0.000 -24.542 -11.884) 27.268 5.172 ( -0.000 -17.294 10.224) 20.090 5.607 ( -0.000 -8.019 4.147) 9.028 6.011 ( -0.000 -18.766 9.127) 20.868 6.785 ( 0.000 4.519 -2.776) 5.304 7.107 ( 0.000 -0.199 -1.610) 1.622 7.612 ( 0.000 3.951 1.308) 4.162 7.746 ( 0.000 7.597 -0.696) 7.629 8.043 ( -0.000 -10.567 -0.062) 10.567 8.401 ( -0.000 -5.299 -2.123) 5.709 9.072 ( 0.000 11.373 -6.557) 13.128 9.684 ( -0.000 1.219 2.836) 3.087 10.047 ( -0.000 -5.531 19.201) 19.982 10.645 ( 0.000 -4.375 -15.741) 16.338 11.330 ( 0.000 2.798 1.653) 3.250 11.345 ( 0.000 3.587 -1.083) 3.747 14.791 ( -0.000 -35.603 -6.704) 36.228 15.448 ( -0.000 -28.750 10.322) 30.547 ======================= Grid point 329 (109/126) ======================= q-point: (-0.54 -0.26 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -2.488 1.016 -24.191) 24.340 2.282 ( 11.666 -13.688 -14.286) 22.968 2.631 ( -2.280 3.072 17.335) 17.752 3.025 ( 3.446 -17.213 11.012) 20.723 3.278 ( 5.362 -5.328 -4.233) 8.663 3.558 ( 4.967 -13.619 1.415) 14.566 4.054 ( 12.832 -20.622 -22.317) 32.984 4.937 ( 6.441 -11.868 20.080) 24.198 5.539 ( 8.628 -8.630 4.289) 12.935 5.690 ( 3.788 -16.237 7.798) 18.406 6.873 ( 1.224 2.929 -3.934) 5.055 7.030 ( -1.357 -4.415 -1.460) 4.844 7.676 ( -0.294 3.283 -1.145) 3.489 7.789 ( -4.283 1.450 1.627) 4.805 8.054 ( 6.940 3.272 -0.585) 7.695 8.260 ( -4.032 -5.508 -0.820) 6.875 9.227 ( -2.825 6.930 -10.096) 12.567 9.964 ( 2.155 -0.670 22.825) 22.937 10.030 ( 24.075 -0.281 0.328) 24.079 10.468 ( 2.915 -17.144 -9.234) 19.690 11.353 ( -1.161 0.784 1.462) 2.025 11.397 ( -1.447 1.017 -0.420) 1.818 14.278 ( 14.173 -27.959 -14.543) 34.556 14.945 ( 8.530 -27.066 17.194) 33.181 ======================= Grid point 339 (110/126) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( -0.000 -0.506 0.000) 0.506 2.329 ( -0.000 -3.105 0.000) 3.105 2.664 ( 0.000 3.558 -0.000) 3.558 2.785 ( 0.000 12.940 -0.000) 12.940 3.889 ( -0.000 -7.940 0.000) 7.940 4.360 ( -0.000 -7.782 0.000) 7.782 5.085 ( -0.000 -5.610 0.000) 5.610 5.602 ( -0.000 -1.605 0.000) 1.605 5.869 ( -0.000 -7.579 0.000) 7.579 6.576 ( -0.000 -12.923 0.000) 12.923 6.595 ( 0.000 6.064 -0.000) 6.064 6.958 ( 0.000 1.583 -0.000) 1.583 7.360 ( 0.000 5.347 -0.000) 5.347 8.049 ( -0.000 -19.780 0.000) 19.780 8.381 ( -0.000 -4.799 0.000) 4.799 8.520 ( 0.000 1.596 -0.000) 1.596 8.724 ( 0.000 11.294 -0.000) 11.294 9.666 ( -0.000 -2.078 0.000) 2.078 10.185 ( -0.000 -8.829 0.000) 8.829 10.523 ( 0.000 13.873 -0.000) 13.873 11.228 ( 0.000 2.195 -0.000) 2.195 11.310 ( -0.000 -1.073 0.000) 1.073 15.658 ( -0.000 -3.690 0.000) 3.690 16.247 ( -0.000 -12.704 0.000) 12.704 ======================= Grid point 340 (111/126) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( -7.169 -1.539 -0.000) 7.333 2.190 ( -3.677 -1.467 -0.000) 3.959 2.860 ( 17.011 -6.247 0.000) 18.122 3.058 ( 6.925 7.533 -0.000) 10.232 3.683 ( -0.125 -13.833 0.000) 13.834 4.120 ( -3.372 -12.721 0.000) 13.160 4.905 ( 2.835 -10.092 0.000) 10.483 5.280 ( -9.401 -9.104 -0.000) 13.087 5.970 ( 18.746 -13.401 0.000) 23.043 6.310 ( 3.757 -18.062 0.000) 18.449 6.762 ( 4.804 3.963 0.000) 6.228 7.060 ( 2.101 5.111 -0.000) 5.526 7.472 ( -1.075 7.602 -0.000) 7.677 7.589 ( -15.085 -4.646 -0.000) 15.784 8.335 ( 6.977 -11.554 0.000) 13.497 8.411 ( -7.573 -1.196 -0.000) 7.667 9.055 ( 10.093 8.559 0.000) 13.233 9.975 ( 2.299 -9.872 0.000) 10.136 10.022 ( 30.413 -0.544 0.000) 30.418 10.659 ( -6.379 11.573 -0.000) 13.215 11.275 ( -1.495 -0.942 -0.000) 1.767 11.465 ( 15.159 -0.386 0.000) 15.164 15.478 ( 8.093 -21.247 0.000) 22.737 15.913 ( 1.785 -23.643 0.000) 23.711 ======================= Grid point 342 (112/126) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( -2.746 1.096 -0.000) 2.957 2.089 ( -3.873 -0.497 -0.000) 3.905 3.024 ( 16.810 -9.446 0.000) 19.282 3.183 ( 5.418 -11.949 0.000) 13.120 3.547 ( 9.014 -1.538 0.000) 9.144 3.803 ( -2.820 -13.061 0.000) 13.362 4.885 ( 10.466 -6.556 0.000) 12.350 5.013 ( 0.576 -10.213 0.000) 10.230 6.006 ( 17.164 -16.598 0.000) 23.877 6.079 ( 9.921 -18.253 0.000) 20.775 6.906 ( 4.394 2.748 0.000) 5.182 7.059 ( -3.437 -4.556 0.000) 5.707 7.475 ( -6.099 12.219 -0.000) 13.656 7.559 ( -5.231 5.705 -0.000) 7.740 8.244 ( 4.634 -7.946 0.000) 9.198 8.259 ( -2.437 -2.935 0.000) 3.815 9.400 ( 10.062 7.216 0.000) 12.382 9.713 ( -5.235 -10.048 0.000) 11.330 10.694 ( 29.165 -5.172 0.000) 29.620 10.780 ( 1.805 4.138 -0.000) 4.514 11.286 ( 6.624 2.380 0.000) 7.039 11.563 ( 6.306 -14.270 0.000) 15.602 15.293 ( 21.125 -22.926 0.000) 31.175 15.482 ( 9.557 -29.339 0.000) 30.856 ======================= Grid point 376 (113/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 0.000 0.000 -22.013) 22.013 1.447 ( 0.000 0.000 -22.013) 22.013 2.091 ( 0.000 0.000 -28.225) 28.225 2.957 ( 0.000 0.000 -0.613) 0.613 3.106 ( -0.000 -0.000 8.706) 8.706 3.106 ( -0.000 -0.000 8.706) 8.706 3.256 ( 0.000 0.000 -7.635) 7.635 5.183 ( -0.000 -0.000 25.721) 25.721 5.397 ( -0.000 -0.000 9.059) 9.059 5.397 ( -0.000 -0.000 9.059) 9.059 6.823 ( 0.000 0.000 -6.608) 6.608 6.823 ( 0.000 0.000 -6.608) 6.608 7.701 ( -0.000 -0.000 0.071) 0.071 7.701 ( -0.000 -0.000 0.071) 0.071 8.142 ( 0.000 0.000 -3.469) 3.469 8.142 ( 0.000 0.000 -3.469) 3.469 9.694 ( -0.000 -0.000 14.660) 14.660 9.821 ( -0.000 -0.000 5.907) 5.907 9.821 ( -0.000 -0.000 5.907) 5.907 10.400 ( -0.000 -0.000 20.935) 20.935 11.428 ( 0.000 0.000 -2.729) 2.729 11.428 ( 0.000 0.000 -2.729) 2.729 13.142 ( 0.000 0.000 -24.319) 24.319 14.436 ( -0.000 -0.000 11.830) 11.830 ======================= Grid point 387 (114/126) ======================= q-point: (-0.49 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 0.000 1.966 -26.398) 26.471 2.148 ( -0.000 -14.869 -11.247) 18.643 2.651 ( -0.000 2.191 17.021) 17.161 3.015 ( -0.000 -14.402 2.719) 14.657 3.221 ( -0.000 -12.285 6.812) 14.047 3.497 ( -0.000 -14.577 -5.940) 15.740 3.923 ( -0.000 -20.956 -19.999) 28.968 4.874 ( -0.000 -12.812 20.237) 23.952 5.451 ( -0.000 -7.960 4.670) 9.229 5.658 ( -0.000 -17.375 8.441) 19.317 6.858 ( 0.000 3.043 -3.135) 4.369 7.047 ( -0.000 -4.881 -2.754) 5.604 7.671 ( 0.000 2.247 0.019) 2.248 7.860 ( -0.000 -8.180 -0.098) 8.181 7.957 ( 0.000 11.874 -0.536) 11.886 8.300 ( -0.000 -4.882 -2.324) 5.407 9.275 ( 0.000 9.682 -6.061) 11.422 9.707 ( -0.000 1.120 3.399) 3.579 9.989 ( -0.000 -0.585 20.737) 20.745 10.443 ( -0.000 -17.216 -10.263) 20.044 11.372 ( 0.000 1.960 1.411) 2.415 11.409 ( 0.000 2.905 -1.359) 3.208 14.137 ( -0.000 -29.973 -13.631) 32.927 14.868 ( -0.000 -30.044 16.032) 34.054 ======================= Grid point 388 (115/126) ======================= q-point: (-0.49 -0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -3.228 3.228 -22.549) 23.006 2.037 ( 11.435 -11.435 -14.946) 22.020 2.708 ( -4.148 4.148 13.008) 14.270 2.724 ( 11.002 -11.002 4.893) 16.311 3.157 ( 7.584 -7.584 -2.638) 11.045 3.312 ( 10.978 -10.978 5.073) 16.333 3.736 ( 11.437 -11.437 -26.114) 30.717 4.759 ( 6.267 -6.267 26.886) 28.309 5.402 ( 6.496 -6.496 4.621) 10.284 5.441 ( 8.144 -8.144 7.020) 13.488 6.911 ( -0.401 0.401 -4.524) 4.559 6.960 ( 1.843 -1.843 -1.793) 3.163 7.712 ( -0.071 0.071 -1.008) 1.013 7.748 ( 2.085 -2.085 0.944) 3.097 8.171 ( -1.121 1.121 -1.517) 2.194 8.173 ( -1.008 1.008 -1.467) 2.046 9.350 ( -6.248 6.248 -6.709) 11.095 9.969 ( 4.731 -4.731 18.936) 20.084 10.005 ( 5.786 -5.786 2.486) 8.551 10.062 ( 12.511 -12.511 1.522) 17.759 11.379 ( -2.957 2.957 -2.641) 4.946 11.443 ( -1.775 1.775 0.093) 2.512 13.858 ( 15.676 -15.676 -19.059) 29.235 14.524 ( 15.359 -15.359 18.455) 28.502 ======================= Grid point 398 (116/126) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( -0.000 -1.674 0.000) 1.674 2.265 ( -0.000 -3.093 0.000) 3.093 2.652 ( -0.000 -4.671 0.000) 4.671 2.989 ( 0.000 8.146 -0.000) 8.146 3.688 ( -0.000 -12.655 0.000) 12.655 4.155 ( -0.000 -13.257 0.000) 13.257 4.872 ( -0.000 -15.853 0.000) 15.853 5.433 ( -0.000 -15.651 0.000) 15.651 5.723 ( -0.000 -7.755 0.000) 7.755 6.278 ( -0.000 -17.555 0.000) 17.555 6.709 ( 0.000 5.749 -0.000) 5.749 7.041 ( 0.000 6.120 -0.000) 6.120 7.483 ( 0.000 6.735 -0.000) 6.735 7.767 ( -0.000 -8.558 0.000) 8.558 8.241 ( -0.000 -9.420 0.000) 9.420 8.504 ( -0.000 -3.004 0.000) 3.004 8.940 ( 0.000 11.538 -0.000) 11.538 9.647 ( -0.000 -0.045 0.000) 0.045 10.006 ( -0.000 -9.674 0.000) 9.674 10.754 ( 0.000 8.958 -0.000) 8.958 11.284 ( 0.000 3.504 -0.000) 3.504 11.290 ( -0.000 -0.655 0.000) 0.655 15.401 ( -0.000 -22.456 0.000) 22.456 15.900 ( -0.000 -23.796 0.000) 23.796 ======================= Grid point 400 (117/126) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( -5.753 -0.148 -0.000) 5.755 2.160 ( -3.005 -1.543 -0.000) 3.378 2.699 ( 16.089 -9.834 0.000) 18.856 3.108 ( 2.706 -4.491 0.000) 5.243 3.434 ( 2.488 -9.977 0.000) 10.282 3.848 ( -1.743 -15.405 0.000) 15.503 4.656 ( 11.656 -14.789 0.000) 18.830 5.022 ( -1.524 -17.917 0.000) 17.982 5.706 ( 12.905 -12.727 0.000) 18.125 5.954 ( 3.478 -18.664 0.000) 18.985 6.837 ( 2.667 3.919 -0.000) 4.740 7.107 ( -1.498 -1.250 -0.000) 1.950 7.601 ( -0.162 5.736 -0.000) 5.738 7.632 ( -9.357 8.379 -0.000) 12.560 8.133 ( 6.553 -8.855 0.000) 11.016 8.357 ( -5.850 -4.113 -0.000) 7.152 9.235 ( 6.516 10.107 -0.000) 12.025 9.785 ( -1.568 -9.166 0.000) 9.299 10.021 ( 31.321 0.214 0.000) 31.322 10.785 ( -1.767 -0.445 -0.000) 1.823 11.279 ( -1.583 1.591 -0.000) 2.244 11.431 ( 6.664 -2.838 0.000) 7.243 14.972 ( 11.719 -29.134 0.000) 31.403 15.371 ( 2.814 -32.189 0.000) 32.311 ======================= Grid point 402 (118/126) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( -1.936 1.909 0.000) 2.719 2.095 ( -1.909 1.936 0.000) 2.719 2.877 ( 9.151 -13.540 0.000) 16.342 2.877 ( 13.540 -9.151 0.000) 16.342 3.551 ( 2.007 -10.761 0.000) 10.947 3.551 ( 10.761 -2.007 0.000) 10.947 4.739 ( 11.508 -13.930 0.000) 18.068 4.739 ( 13.930 -11.508 0.000) 18.068 5.747 ( 10.863 -14.890 0.000) 18.431 5.747 ( 14.890 -10.863 0.000) 18.431 6.973 ( -2.728 -2.947 0.000) 4.016 6.973 ( 2.947 2.728 0.000) 4.016 7.663 ( -5.465 5.462 0.000) 7.726 7.663 ( -5.462 5.465 0.000) 7.726 8.178 ( -1.099 -4.793 0.000) 4.918 8.178 ( 4.793 1.099 0.000) 4.918 9.537 ( -1.758 -2.785 0.000) 3.293 9.537 ( 2.785 1.758 0.000) 3.293 10.610 ( 4.347 -23.604 0.000) 24.001 10.610 ( 23.604 -4.347 0.000) 24.001 11.344 ( -3.095 -4.401 0.000) 5.380 11.344 ( 4.401 3.095 0.000) 5.380 14.918 ( 18.873 -24.073 0.000) 30.589 14.918 ( 24.073 -18.873 0.000) 30.589 ======================= Grid point 447 (119/126) ======================= q-point: (-0.45 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 0.000 2.966 -21.272) 21.478 1.893 ( 0.000 -10.568 -13.609) 17.231 2.607 ( -0.000 -9.877 2.641) 10.224 2.804 ( -0.000 -0.093 1.831) 1.834 3.025 ( -0.000 -7.566 7.624) 10.741 3.207 ( -0.000 -15.974 2.281) 16.136 3.628 ( 0.000 -9.358 -25.071) 26.760 4.700 ( -0.000 -5.428 29.004) 29.508 5.320 ( -0.000 -5.242 4.934) 7.199 5.378 ( -0.000 -11.001 6.357) 12.705 6.901 ( 0.000 1.459 -3.379) 3.680 6.956 ( -0.000 -3.982 -3.299) 5.171 7.697 ( 0.000 0.524 -0.055) 0.527 7.740 ( -0.000 -4.201 -0.022) 4.201 8.138 ( 0.000 6.338 -1.632) 6.544 8.225 ( -0.000 -2.805 -2.405) 3.695 9.444 ( 0.000 8.172 -3.632) 8.943 9.724 ( -0.000 0.626 3.722) 3.775 10.004 ( -0.000 0.630 21.822) 21.832 10.028 ( -0.000 -22.051 -0.952) 22.071 11.425 ( 0.000 3.460 -1.393) 3.730 11.452 ( 0.000 1.600 -1.534) 2.217 13.701 ( 0.000 -15.487 -19.517) 24.916 14.379 ( -0.000 -18.990 16.869) 25.400 ======================= Grid point 458 (120/126) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( -0.000 -2.274 0.000) 2.274 2.232 ( 0.000 0.274 -0.000) 0.274 2.498 ( -0.000 -10.939 0.000) 10.939 3.080 ( 0.000 0.696 -0.000) 0.696 3.422 ( -0.000 -14.610 0.000) 14.610 3.866 ( -0.000 -16.576 0.000) 16.576 4.526 ( -0.000 -18.655 0.000) 18.655 5.047 ( -0.000 -23.368 0.000) 23.368 5.569 ( -0.000 -8.341 0.000) 8.341 5.924 ( -0.000 -18.852 0.000) 18.852 6.810 ( 0.000 4.717 -0.000) 4.717 7.120 ( 0.000 0.567 -0.000) 0.567 7.599 ( 0.000 5.057 -0.000) 5.057 7.754 ( 0.000 7.051 -0.000) 7.051 8.044 ( -0.000 -10.508 0.000) 10.508 8.421 ( -0.000 -5.155 0.000) 5.155 9.170 ( 0.000 12.316 -0.000) 12.316 9.657 ( 0.000 0.877 -0.000) 0.877 9.834 ( -0.000 -7.699 0.000) 7.699 10.811 ( -0.000 -4.409 0.000) 4.409 11.297 ( 0.000 1.570 -0.000) 1.570 11.355 ( 0.000 3.742 -0.000) 3.742 14.859 ( -0.000 -31.738 0.000) 31.738 15.348 ( -0.000 -33.031 0.000) 33.031 ======================= Grid point 460 (121/126) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( -0.828 -1.656 0.000) 1.851 2.145 ( -4.162 -0.408 -0.000) 4.182 2.537 ( 16.624 -4.806 0.000) 17.305 2.880 ( -5.255 -16.150 0.000) 16.983 3.316 ( 11.464 -4.643 0.000) 12.369 3.542 ( 0.808 -16.321 0.000) 16.341 4.394 ( 15.851 -11.239 0.000) 19.431 4.625 ( 3.999 -22.080 0.000) 22.439 5.501 ( 9.339 -8.813 0.000) 12.841 5.617 ( 4.045 -15.925 0.000) 16.430 6.909 ( 2.334 3.503 -0.000) 4.209 7.042 ( -2.904 -4.424 0.000) 5.293 7.688 ( 1.167 3.330 -0.000) 3.528 7.772 ( -5.936 1.809 -0.000) 6.206 8.059 ( 6.674 3.427 0.000) 7.502 8.267 ( -5.235 -4.910 -0.000) 7.177 9.429 ( 3.417 9.650 -0.000) 10.237 9.644 ( -4.082 -5.229 0.000) 6.634 10.027 ( 28.933 0.385 0.000) 28.935 10.562 ( 1.593 -23.001 0.000) 23.056 11.337 ( -1.331 4.223 -0.000) 4.427 11.400 ( -2.200 0.270 -0.000) 2.216 14.469 ( 17.266 -21.114 0.000) 27.275 14.733 ( 5.207 -32.742 0.000) 33.153 ======================= Grid point 508 (122/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 0.000 0.000 -14.534) 14.534 1.785 ( 0.000 0.000 -14.534) 14.534 2.491 ( 0.000 0.000 -16.892) 16.892 2.908 ( -0.000 -0.000 6.116) 6.116 2.950 ( -0.000 -0.000 7.804) 7.804 2.950 ( -0.000 -0.000 7.804) 7.804 3.544 ( 0.000 0.000 -23.873) 23.873 4.651 ( -0.000 -0.000 32.207) 32.207 5.268 ( -0.000 -0.000 5.013) 5.013 5.268 ( -0.000 -0.000 5.013) 5.013 6.915 ( 0.000 0.000 -3.470) 3.470 6.915 ( 0.000 0.000 -3.470) 3.470 7.700 ( -0.000 -0.000 0.028) 0.028 7.700 ( -0.000 -0.000 0.028) 0.028 8.197 ( 0.000 0.000 -2.425) 2.425 8.197 ( 0.000 0.000 -2.425) 2.425 9.574 ( 0.000 0.000 -1.181) 1.181 9.730 ( -0.000 -0.000 3.829) 3.829 9.730 ( -0.000 -0.000 3.829) 3.829 10.023 ( -0.000 -0.000 19.945) 19.945 11.468 ( 0.000 0.000 -1.594) 1.594 11.468 ( 0.000 0.000 -1.594) 1.594 13.548 ( 0.000 0.000 -20.844) 20.844 14.193 ( -0.000 -0.000 14.991) 14.991 ======================= Grid point 521 (123/126) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( -0.000 -3.913 0.000) 3.913 2.258 ( -0.000 -13.334 0.000) 13.334 2.293 ( 0.000 6.434 -0.000) 6.434 2.999 ( -0.000 -8.723 0.000) 8.723 3.151 ( -0.000 -13.064 0.000) 13.064 3.533 ( -0.000 -17.994 0.000) 17.994 4.225 ( -0.000 -11.492 0.000) 11.492 4.587 ( -0.000 -23.306 0.000) 23.306 5.409 ( -0.000 -8.140 0.000) 8.140 5.580 ( -0.000 -16.480 0.000) 16.480 6.886 ( 0.000 3.189 -0.000) 3.189 7.072 ( -0.000 -4.492 0.000) 4.492 7.671 ( 0.000 2.495 -0.000) 2.495 7.860 ( -0.000 -8.199 0.000) 8.199 7.963 ( 0.000 12.163 -0.000) 12.163 8.322 ( -0.000 -4.817 0.000) 4.817 9.398 ( 0.000 11.066 -0.000) 11.066 9.675 ( 0.000 0.907 -0.000) 0.907 9.729 ( -0.000 -3.088 0.000) 3.088 10.547 ( -0.000 -22.893 0.000) 22.893 11.352 ( 0.000 4.107 -0.000) 4.107 11.421 ( 0.000 3.014 -0.000) 3.014 14.299 ( -0.000 -24.114 0.000) 24.114 14.688 ( -0.000 -34.124 0.000) 34.124 ======================= Grid point 523 (124/126) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 4.403 -4.463 0.000) 6.269 2.082 ( 4.463 -4.403 0.000) 6.269 2.594 ( -9.384 -10.639 0.000) 14.187 2.594 ( 10.639 9.384 0.000) 14.187 3.224 ( 5.509 -15.763 0.000) 16.698 3.224 ( 15.763 -5.509 0.000) 16.698 4.247 ( 8.876 -10.972 0.000) 14.113 4.247 ( 10.972 -8.876 0.000) 14.113 5.368 ( 5.101 -9.245 0.000) 10.559 5.368 ( 9.245 -5.101 0.000) 10.559 6.964 ( -1.834 -2.943 0.000) 3.468 6.964 ( 2.943 1.834 0.000) 3.468 7.731 ( -0.994 -2.938 0.000) 3.102 7.731 ( 2.938 0.994 0.000) 3.102 8.186 ( -6.238 -3.234 -0.000) 7.027 8.186 ( 3.234 6.238 -0.000) 7.027 9.585 ( -3.341 1.747 0.000) 3.770 9.585 ( -1.747 3.341 0.000) 3.770 10.034 ( -0.196 -26.618 0.000) 26.619 10.034 ( 26.618 0.196 0.000) 26.619 11.423 ( -3.502 2.009 0.000) 4.037 11.423 ( -2.009 3.502 0.000) 4.037 14.195 ( 12.475 -16.987 0.000) 21.075 14.195 ( 16.987 -12.475 0.000) 21.075 ======================= Grid point 583 (125/126) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( -0.000 -7.482 0.000) 7.482 2.026 ( -0.000 -9.691 0.000) 9.691 2.485 ( 0.000 13.430 -0.000) 13.430 2.817 ( -0.000 -7.792 0.000) 7.792 2.946 ( -0.000 -7.828 0.000) 7.828 3.179 ( -0.000 -18.883 0.000) 18.883 4.090 ( -0.000 -3.438 0.000) 3.438 4.209 ( -0.000 -14.806 0.000) 14.806 5.275 ( -0.000 -5.322 0.000) 5.322 5.320 ( -0.000 -9.948 0.000) 9.948 6.932 ( 0.000 1.545 -0.000) 1.545 6.985 ( -0.000 -3.802 0.000) 3.802 7.698 ( 0.000 0.474 -0.000) 0.474 7.740 ( -0.000 -4.243 0.000) 4.243 8.154 ( 0.000 6.989 -0.000) 6.989 8.248 ( -0.000 -2.783 0.000) 2.783 9.576 ( 0.000 7.258 -0.000) 7.258 9.689 ( 0.000 0.523 -0.000) 0.523 9.707 ( 0.000 0.242 -0.000) 0.242 10.037 ( -0.000 -25.772 0.000) 25.772 11.438 ( 0.000 4.142 -0.000) 4.142 11.467 ( 0.000 1.657 -0.000) 1.657 13.981 ( -0.000 -9.524 0.000) 9.524 14.124 ( -0.000 -22.558 0.000) 22.558 ======================= Grid point 646 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 0.000 0.000 -0.000) 0.000 1.927 ( 0.000 0.000 -0.000) 0.000 2.744 ( 0.000 0.000 -11.686) 11.686 2.744 ( -0.000 -0.000 11.686) 11.686 2.868 ( 0.000 0.000 -0.000) 0.000 2.868 ( 0.000 0.000 -0.000) 0.000 4.062 ( 0.000 0.000 -31.965) 31.965 4.062 ( -0.000 -0.000 31.965) 31.965 5.222 ( 0.000 0.000 -0.000) 0.000 5.222 ( 0.000 0.000 -0.000) 0.000 6.946 ( 0.000 0.000 -0.000) 0.000 6.946 ( 0.000 0.000 -0.000) 0.000 7.700 ( 0.000 0.000 -0.000) 0.000 7.700 ( 0.000 0.000 -0.000) 0.000 8.220 ( 0.000 0.000 -0.000) 0.000 8.220 ( 0.000 0.000 -0.000) 0.000 9.694 ( 0.000 0.000 -0.000) 0.000 9.694 ( 0.000 0.000 -0.000) 0.000 9.714 ( 0.000 0.000 -13.420) 13.420 9.714 ( -0.000 -0.000 13.420) 13.420 11.483 ( 0.000 0.000 -0.000) 0.000 11.483 ( 0.000 0.000 -0.000) 0.000 13.897 ( 0.000 0.000 -17.860) 17.860 13.897 ( -0.000 -0.000 17.860) 17.860 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/29040 10.0 3522.768 3522.768 4580.950 -0.000 -0.000 0.000 3/29040 20.0 445.347 445.347 364.829 -0.000 0.000 0.000 3/29040 30.0 182.208 182.208 145.996 -0.000 0.000 0.000 3/29040 40.0 105.434 105.434 86.754 -0.000 0.000 0.000 3/29040 50.0 70.474 70.474 59.758 -0.000 0.000 0.000 3/29040 60.0 51.185 51.185 44.440 -0.000 0.000 0.000 3/29040 70.0 39.403 39.403 34.742 -0.000 0.000 0.000 3/29040 80.0 31.687 31.687 28.186 -0.000 0.000 0.000 3/29040 90.0 26.352 26.352 23.542 -0.000 0.000 0.000 3/29040 100.0 22.498 22.498 20.129 -0.000 0.000 0.000 3/29040 110.0 19.608 19.608 17.543 -0.000 0.000 0.000 3/29040 120.0 17.375 17.375 15.529 -0.000 0.000 0.000 3/29040 130.0 15.604 15.604 13.925 -0.000 0.000 0.000 3/29040 140.0 14.167 14.167 12.622 -0.000 0.000 0.000 3/29040 150.0 12.980 12.980 11.544 -0.000 0.000 0.000 3/29040 160.0 11.983 11.983 10.639 -0.000 0.000 0.000 3/29040 170.0 11.135 11.135 9.868 -0.000 0.000 0.000 3/29040 180.0 10.403 10.403 9.205 -0.000 0.000 0.000 3/29040 190.0 9.766 9.766 8.628 -0.000 0.000 0.000 3/29040 200.0 9.205 9.205 8.122 -0.000 0.000 0.000 3/29040 210.0 8.708 8.708 7.674 -0.000 0.000 0.000 3/29040 220.0 8.264 8.264 7.274 -0.000 0.000 0.000 3/29040 230.0 7.865 7.865 6.915 -0.000 0.000 0.000 3/29040 240.0 7.505 7.505 6.591 -0.000 0.000 0.000 3/29040 250.0 7.177 7.177 6.298 -0.000 0.000 0.000 3/29040 260.0 6.878 6.878 6.030 -0.000 0.000 0.000 3/29040 270.0 6.603 6.603 5.784 -0.000 0.000 0.000 3/29040 280.0 6.350 6.350 5.559 -0.000 0.000 0.000 3/29040 290.0 6.117 6.117 5.351 -0.000 0.000 0.000 3/29040 300.0 5.901 5.901 5.158 -0.000 0.000 0.000 3/29040 310.0 5.699 5.699 4.980 -0.000 0.000 0.000 3/29040 320.0 5.512 5.512 4.813 -0.000 0.000 0.000 3/29040 330.0 5.336 5.336 4.658 -0.000 0.000 0.000 3/29040 340.0 5.172 5.172 4.512 -0.000 0.000 0.000 3/29040 350.0 5.018 5.018 4.376 -0.000 0.000 0.000 3/29040 360.0 4.873 4.873 4.248 -0.000 0.000 0.000 3/29040 370.0 4.736 4.736 4.127 -0.000 0.000 0.000 3/29040 380.0 4.607 4.607 4.013 -0.000 0.000 0.000 3/29040 390.0 4.485 4.485 3.905 -0.000 0.000 0.000 3/29040 400.0 4.369 4.369 3.803 -0.000 0.000 0.000 3/29040 410.0 4.259 4.259 3.707 -0.000 0.000 0.000 3/29040 420.0 4.155 4.155 3.615 -0.000 0.000 0.000 3/29040 430.0 4.056 4.056 3.527 -0.000 0.000 0.000 3/29040 440.0 3.961 3.961 3.444 -0.000 0.000 0.000 3/29040 450.0 3.871 3.871 3.365 -0.000 0.000 0.000 3/29040 460.0 3.785 3.785 3.290 -0.000 0.000 0.000 3/29040 470.0 3.702 3.702 3.217 -0.000 0.000 0.000 3/29040 480.0 3.624 3.624 3.148 -0.000 0.000 0.000 3/29040 490.0 3.548 3.548 3.082 -0.000 0.000 0.000 3/29040 500.0 3.476 3.476 3.019 -0.000 0.000 0.000 3/29040 510.0 3.406 3.406 2.958 -0.000 0.000 0.000 3/29040 520.0 3.340 3.340 2.900 -0.000 0.000 0.000 3/29040 530.0 3.276 3.276 2.844 -0.000 0.000 0.000 3/29040 540.0 3.214 3.214 2.790 -0.000 0.000 0.000 3/29040 550.0 3.155 3.155 2.738 -0.000 0.000 0.000 3/29040 560.0 3.097 3.097 2.688 -0.000 0.000 0.000 3/29040 570.0 3.042 3.042 2.640 -0.000 0.000 0.000 3/29040 580.0 2.989 2.989 2.593 -0.000 0.000 0.000 3/29040 590.0 2.938 2.938 2.548 -0.000 0.000 0.000 3/29040 600.0 2.888 2.888 2.505 -0.000 0.000 0.000 3/29040 610.0 2.840 2.840 2.463 -0.000 0.000 0.000 3/29040 620.0 2.794 2.794 2.423 -0.000 0.000 0.000 3/29040 630.0 2.749 2.749 2.384 -0.000 0.000 0.000 3/29040 640.0 2.705 2.705 2.346 -0.000 0.000 0.000 3/29040 650.0 2.663 2.663 2.309 -0.000 0.000 0.000 3/29040 660.0 2.623 2.623 2.274 -0.000 0.000 0.000 3/29040 670.0 2.583 2.583 2.239 -0.000 0.000 0.000 3/29040 680.0 2.545 2.545 2.206 -0.000 0.000 0.000 3/29040 690.0 2.507 2.507 2.173 -0.000 0.000 0.000 3/29040 700.0 2.471 2.471 2.142 -0.000 0.000 0.000 3/29040 710.0 2.436 2.436 2.111 -0.000 0.000 0.000 3/29040 720.0 2.402 2.402 2.081 -0.000 0.000 0.000 3/29040 730.0 2.369 2.369 2.053 -0.000 0.000 0.000 3/29040 740.0 2.337 2.337 2.024 -0.000 0.000 0.000 3/29040 750.0 2.305 2.305 1.997 -0.000 0.000 0.000 3/29040 760.0 2.275 2.275 1.971 -0.000 0.000 0.000 3/29040 770.0 2.245 2.245 1.945 -0.000 0.000 0.000 3/29040 780.0 2.216 2.216 1.919 -0.000 0.000 0.000 3/29040 790.0 2.188 2.188 1.895 -0.000 0.000 0.000 3/29040 800.0 2.160 2.160 1.871 -0.000 0.000 0.000 3/29040 810.0 2.133 2.133 1.848 -0.000 0.000 0.000 3/29040 820.0 2.107 2.107 1.825 -0.000 0.000 0.000 3/29040 830.0 2.081 2.081 1.803 -0.000 0.000 0.000 3/29040 840.0 2.056 2.056 1.781 -0.000 0.000 0.000 3/29040 850.0 2.032 2.032 1.760 -0.000 0.000 0.000 3/29040 860.0 2.008 2.008 1.739 -0.000 0.000 0.000 3/29040 870.0 1.985 1.985 1.719 -0.000 0.000 0.000 3/29040 880.0 1.962 1.962 1.699 -0.000 0.000 0.000 3/29040 890.0 1.940 1.940 1.680 -0.000 0.000 0.000 3/29040 900.0 1.919 1.919 1.661 -0.000 0.000 0.000 3/29040 910.0 1.897 1.897 1.643 -0.000 0.000 0.000 3/29040 920.0 1.877 1.877 1.625 -0.000 0.000 0.000 3/29040 930.0 1.856 1.856 1.607 -0.000 0.000 0.000 3/29040 940.0 1.837 1.837 1.590 -0.000 0.000 0.000 3/29040 950.0 1.817 1.817 1.573 -0.000 0.000 0.000 3/29040 960.0 1.798 1.798 1.557 -0.000 0.000 0.000 3/29040 970.0 1.779 1.779 1.540 -0.000 0.000 0.000 3/29040 980.0 1.761 1.761 1.525 -0.000 0.000 0.000 3/29040 990.0 1.743 1.743 1.509 -0.000 0.000 0.000 3/29040 1000.0 1.726 1.726 1.494 -0.000 0.000 0.000 3/29040 Thermal conductivity related properties were written into "kappa-m111110.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:55:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|